Molecule SMILES: CC1CC2NC(=O)C12C
Rotational constants A, B, C (GHz): 1.99173, 1.63222, 1.55723
Dipole moment mu (Debye): 3.4795
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1055.5791
Zero-point vibrational energy (Hartree): 0.170654
Internal energy at 0 K (Hartree): -403.169186
Internal energy at 298.15 K (Hartree): -403.160238
Enthalpy at 298.15 K (Hartree): -403.159294
Free energy at 298.15 K (Hartree): -403.202498
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -1939.2155355511
Atomization energy at 298.15 K (kcal/mol): -1951.3760324621
Atomization enthalpy at 298.15 K (kcal/mol): -1962.637936485
Atomization free energy at 298.15 K (kcal/mol): -1803.870629377