Molecule SMILES: CC1(CN1)C(=O)NC=O
Rotational constants A, B, C (GHz): 3.36736, 1.08209, 0.89871
Dipole moment mu (Debye): 5.9839
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1290.1293
Zero-point vibrational energy (Hartree): 0.135122
Internal energy at 0 K (Hartree): -455.173414
Internal energy at 298.15 K (Hartree): -455.164304
Enthalpy at 298.15 K (Hartree): -455.16336
Free energy at 298.15 K (Hartree): -455.207837
Heat capacity at 298.15 K (cal/mol K): 32.466
Atomization energy at 0 K (kcal/mol): -1656.93123941
Atomization energy at 298.15 K (kcal/mol): -1666.323166613
Atomization enthalpy at 298.15 K (kcal/mol): -1675.806082621
Atomization free energy at 298.15 K (kcal/mol): -1541.775807802