Molecule SMILES: CCC12CC1(C)C(O)C2
Rotational constants A, B, C (GHz): 2.57839, 1.18616, 1.01531
Dipole moment mu (Debye): 1.6643
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1324.6245
Zero-point vibrational energy (Hartree): 0.204309
Internal energy at 0 K (Hartree): -388.273414
Internal energy at 298.15 K (Hartree): -388.263416
Enthalpy at 298.15 K (Hartree): -388.262471
Free energy at 298.15 K (Hartree): -388.30797
Heat capacity at 298.15 K (cal/mol K): 38.068
Atomization energy at 0 K (kcal/mol): -2152.8810950331
Atomization energy at 298.15 K (kcal/mol): -2167.0489932351
Atomization enthalpy at 298.15 K (kcal/mol): -2180.089257764
Atomization free energy at 298.15 K (kcal/mol): -1998.5684743161