Molecule SMILES: CNC(=O)C1CC=CC1
Rotational constants A, B, C (GHz): 4.32031, 0.89972, 0.87287
Dipole moment mu (Debye): 3.2976
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1422.7228
Zero-point vibrational energy (Hartree): 0.171789
Internal energy at 0 K (Hartree): -403.196806
Internal energy at 298.15 K (Hartree): -403.187452
Enthalpy at 298.15 K (Hartree): -403.186508
Free energy at 298.15 K (Hartree): -403.232823
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1956.547334131
Atomization energy at 298.15 K (kcal/mol): -1968.453062388
Atomization enthalpy at 298.15 K (kcal/mol): -1979.714966411
Atomization free energy at 298.15 K (kcal/mol): -1822.899839802