Molecule SMILES: CC1CCNC(=O)C1=O
Rotational constants A, B, C (GHz): 2.13679, 1.75136, 1.15428
Dipole moment mu (Debye): 5.9796
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1094.7844
Zero-point vibrational energy (Hartree): 0.148915
Internal energy at 0 K (Hartree): -439.142911
Internal energy at 298.15 K (Hartree): -439.134377
Enthalpy at 298.15 K (Hartree): -439.133433
Free energy at 298.15 K (Hartree): -439.176522
Heat capacity at 298.15 K (cal/mol K): 31.727
Atomization energy at 0 K (kcal/mol): -1786.3945037271
Atomization energy at 298.15 K (kcal/mol): -1797.037056367
Atomization enthalpy at 298.15 K (kcal/mol): -1807.1129683801
Atomization free energy at 298.15 K (kcal/mol): -1664.352160844