Molecule SMILES: CC1C(CC=O)N1C
Rotational constants A, B, C (GHz): 3.51398, 1.26978, 1.14581
Dipole moment mu (Debye): 2.5796
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1118.4932
Zero-point vibrational energy (Hartree): 0.162727
Internal energy at 0 K (Hartree): -365.037357
Internal energy at 298.15 K (Hartree): -365.027974
Enthalpy at 298.15 K (Hartree): -365.02703
Free energy at 298.15 K (Hartree): -365.072229
Heat capacity at 298.15 K (cal/mol K): 32.737
Atomization energy at 0 K (kcal/mol): -1760.339702538
Atomization energy at 298.15 K (kcal/mol): -1771.338052781
Atomization enthalpy at 298.15 K (kcal/mol): -1782.007588308
Atomization free energy at 298.15 K (kcal/mol): -1635.1008288091