Molecule SMILES: CC(=O)C1CN2CC12C
Rotational constants A, B, C (GHz): 2.53375, 1.41457, 1.13252
Dipole moment mu (Debye): 2.8338
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1167.0076
Zero-point vibrational energy (Hartree): 0.169171
Internal energy at 0 K (Hartree): -403.129868
Internal energy at 298.15 K (Hartree): -403.120512
Enthalpy at 298.15 K (Hartree): -403.119568
Free energy at 298.15 K (Hartree): -403.16451
Heat capacity at 298.15 K (cal/mol K): 34.388
Atomization energy at 0 K (kcal/mol): -1914.543136689
Atomization energy at 298.15 K (kcal/mol): -1926.447609928
Atomization enthalpy at 298.15 K (kcal/mol): -1937.709513951
Atomization free energy at 298.15 K (kcal/mol): -1780.032817485