Molecule SMILES: CC1CC2(NC12)C(C)=O
Rotational constants A, B, C (GHz): 3.72836, 1.11085, 0.94437
Dipole moment mu (Debye): 2.7532
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1297.4091
Zero-point vibrational energy (Hartree): 0.169827
Internal energy at 0 K (Hartree): -403.136037
Internal energy at 298.15 K (Hartree): -403.126838
Enthalpy at 298.15 K (Hartree): -403.125893
Free energy at 298.15 K (Hartree): -403.170017
Heat capacity at 298.15 K (cal/mol K): 34.331
Atomization energy at 0 K (kcal/mol): -1918.41423971
Atomization energy at 298.15 K (kcal/mol): -1930.4172318621
Atomization enthalpy at 298.15 K (kcal/mol): -1941.678508376
Atomization free energy at 298.15 K (kcal/mol): -1783.488509548