Molecule SMILES: CC12CC1C(O)C2(C)C
Rotational constants A, B, C (GHz): 2.07347, 1.67588, 1.27906
Dipole moment mu (Debye): 1.3731
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1143.8549
Zero-point vibrational energy (Hartree): 0.203823
Internal energy at 0 K (Hartree): -388.27299
Internal energy at 298.15 K (Hartree): -388.263057
Enthalpy at 298.15 K (Hartree): -388.262113
Free energy at 298.15 K (Hartree): -388.306608
Heat capacity at 298.15 K (cal/mol K): 38.86
Atomization energy at 0 K (kcal/mol): -2152.615031217
Atomization energy at 298.15 K (kcal/mol): -2166.8237175041
Atomization enthalpy at 298.15 K (kcal/mol): -2179.864609542
Atomization free energy at 298.15 K (kcal/mol): -1997.713807058