Molecule SMILES: CCC1C2C(O)CC12C
Rotational constants A, B, C (GHz): 2.10272, 1.47096, 1.03285
Dipole moment mu (Debye): 1.5613
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1282.9947
Zero-point vibrational energy (Hartree): 0.204869
Internal energy at 0 K (Hartree): -388.269331
Internal energy at 298.15 K (Hartree): -388.259494
Enthalpy at 298.15 K (Hartree): -388.25855
Free energy at 298.15 K (Hartree): -388.303563
Heat capacity at 298.15 K (cal/mol K): 37.667
Atomization energy at 0 K (kcal/mol): -2150.3189757861
Atomization energy at 298.15 K (kcal/mol): -2164.5879029371
Atomization enthalpy at 298.15 K (kcal/mol): -2177.628794975
Atomization free energy at 298.15 K (kcal/mol): -1995.8030421531