Molecule SMILES: CC1CC2NC(=O)C2C1
Rotational constants A, B, C (GHz): 3.43169, 1.16367, 1.00539
Dipole moment mu (Debye): 3.8455
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1237.6686
Zero-point vibrational energy (Hartree): 0.172812
Internal energy at 0 K (Hartree): -403.192633
Internal energy at 298.15 K (Hartree): -403.18437
Enthalpy at 298.15 K (Hartree): -403.183426
Free energy at 298.15 K (Hartree): -403.225717
Heat capacity at 298.15 K (cal/mol K): 31.959
Atomization energy at 0 K (kcal/mol): -1953.928739074
Atomization energy at 298.15 K (kcal/mol): -1966.5190796501
Atomization enthalpy at 298.15 K (kcal/mol): -1977.780983673
Atomization free energy at 298.15 K (kcal/mol): -1818.440760848