Molecule SMILES: NC(=O)C12CC1N=CO2
Rotational constants A, B, C (GHz): 3.35381, 1.50636, 1.1874
Dipole moment mu (Debye): 3.1158
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1002.8748
Zero-point vibrational energy (Hartree): 0.113523
Internal energy at 0 K (Hartree): -453.976019
Internal energy at 298.15 K (Hartree): -453.968351
Enthalpy at 298.15 K (Hartree): -453.967407
Free energy at 298.15 K (Hartree): -454.008321
Heat capacity at 298.15 K (cal/mol K): 28.982
Atomization energy at 0 K (kcal/mol): -1533.4067202691
Atomization energy at 298.15 K (kcal/mol): -1541.926409962
Atomization enthalpy at 298.15 K (kcal/mol): -1550.22333396
Atomization free energy at 298.15 K (kcal/mol): -1430.291303844