Molecule SMILES: CC1CC2NC(C1)C2=O
Rotational constants A, B, C (GHz): 3.15195, 1.35233, 1.27779
Dipole moment mu (Debye): 1.728
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1087.5075
Zero-point vibrational energy (Hartree): 0.173301
Internal energy at 0 K (Hartree): -403.150215
Internal energy at 298.15 K (Hartree): -403.142257
Enthalpy at 298.15 K (Hartree): -403.141312
Free energy at 298.15 K (Hartree): -403.182641
Heat capacity at 298.15 K (cal/mol K): 31.352
Atomization energy at 0 K (kcal/mol): -1927.311062312
Atomization energy at 298.15 K (kcal/mol): -1940.092793133
Atomization enthalpy at 298.15 K (kcal/mol): -1951.354069647
Atomization free energy at 298.15 K (kcal/mol): -1791.410183164