Molecule SMILES: CC1(O)C2CC2C1CO
Rotational constants A, B, C (GHz): 2.12647, 1.53001, 1.19109
Dipole moment mu (Debye): 2.237
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1150.1221
Zero-point vibrational energy (Hartree): 0.180999
Internal energy at 0 K (Hartree): -424.189478
Internal energy at 298.15 K (Hartree): -424.18005
Enthalpy at 298.15 K (Hartree): -424.179106
Free energy at 298.15 K (Hartree): -424.223059
Heat capacity at 298.15 K (cal/mol K): 36.576
Atomization energy at 0 K (kcal/mol): -1963.8772667601
Atomization energy at 298.15 K (kcal/mol): -1976.6251120951
Atomization enthalpy at 298.15 K (kcal/mol): -1988.480012123
Atomization free energy at 298.15 K (kcal/mol): -1822.067762868