Molecule SMILES: CCC12CC1(O)C(C)C2
Rotational constants A, B, C (GHz): 2.59105, 1.1984, 1.03513
Dipole moment mu (Debye): 1.0619
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1319.6426
Zero-point vibrational energy (Hartree): 0.204247
Internal energy at 0 K (Hartree): -388.272777
Internal energy at 298.15 K (Hartree): -388.262807
Enthalpy at 298.15 K (Hartree): -388.261863
Free energy at 298.15 K (Hartree): -388.30726
Heat capacity at 298.15 K (cal/mol K): 38.081
Atomization energy at 0 K (kcal/mol): -2152.4813718001
Atomization energy at 298.15 K (kcal/mol): -2166.6668402541
Atomization enthalpy at 298.15 K (kcal/mol): -2179.707732292
Atomization free energy at 298.15 K (kcal/mol): -1998.122942926