Molecule SMILES: CC1C(=O)NCC11CC1
Rotational constants A, B, C (GHz): 2.73659, 1.41271, 1.14235
Dipole moment mu (Debye): 3.6381
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1141.1819
Zero-point vibrational energy (Hartree): 0.172184
Internal energy at 0 K (Hartree): -403.18776
Internal energy at 298.15 K (Hartree): -403.179149
Enthalpy at 298.15 K (Hartree): -403.178205
Free energy at 298.15 K (Hartree): -403.221057
Heat capacity at 298.15 K (cal/mol K): 33.12
Atomization energy at 0 K (kcal/mol): -1950.870887717
Atomization energy at 298.15 K (kcal/mol): -1963.242855161
Atomization enthalpy at 298.15 K (kcal/mol): -1974.504759184
Atomization free energy at 298.15 K (kcal/mol): -1815.516568908