Molecule SMILES: CC1C2C3C(=O)C1C23C
Rotational constants A, B, C (GHz): 2.30711, 1.76503, 1.25469
Dipole moment mu (Debye): 3.6899
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1074.9781
Zero-point vibrational energy (Hartree): 0.158748
Internal energy at 0 K (Hartree): -385.873174
Internal energy at 298.15 K (Hartree): -385.864895
Enthalpy at 298.15 K (Hartree): -385.863951
Free energy at 298.15 K (Hartree): -385.905713
Heat capacity at 298.15 K (cal/mol K): 32.088
Atomization energy at 0 K (kcal/mol): -1902.4121327011
Atomization energy at 298.15 K (kcal/mol): -1914.1045078981
Atomization enthalpy at 298.15 K (kcal/mol): -1924.773415916
Atomization free energy at 298.15 K (kcal/mol): -1773.5757498751