Molecule SMILES: CC1=CCC2CC12CO
Rotational constants A, B, C (GHz): 2.44082, 1.54188, 1.10085
Dipole moment mu (Debye): 1.3593
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1168.2908
Zero-point vibrational energy (Hartree): 0.182702
Internal energy at 0 K (Hartree): -387.093459
Internal energy at 298.15 K (Hartree): -387.084504
Enthalpy at 298.15 K (Hartree): -387.08356
Free energy at 298.15 K (Hartree): -387.126705
Heat capacity at 298.15 K (cal/mol K): 34.694
Atomization energy at 0 K (kcal/mol): -2040.3003328521
Atomization energy at 298.15 K (kcal/mol): -2053.3456174531
Atomization enthalpy at 298.15 K (kcal/mol): -2065.200517481
Atomization free energy at 298.15 K (kcal/mol): -1898.5366371171