Molecule SMILES: CC1C(=O)NC11CCC1
Rotational constants A, B, C (GHz): 3.0636, 1.26298, 1.06019
Dipole moment mu (Debye): 3.7451
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1197.0143
Zero-point vibrational energy (Hartree): 0.170998
Internal energy at 0 K (Hartree): -403.169893
Internal energy at 298.15 K (Hartree): -403.161122
Enthalpy at 298.15 K (Hartree): -403.160177
Free energy at 298.15 K (Hartree): -403.203414
Heat capacity at 298.15 K (cal/mol K): 33.473
Atomization energy at 0 K (kcal/mol): -1939.659184414
Atomization energy at 298.15 K (kcal/mol): -1951.930750418
Atomization enthalpy at 298.15 K (kcal/mol): -1963.192026932
Atomization free energy at 298.15 K (kcal/mol): -1804.445427621