Molecule SMILES: O=C1CC2(CO2)C2NC12
Rotational constants A, B, C (GHz): 3.05621, 1.48736, 1.16741
Dipole moment mu (Debye): 3.0229
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1035.5837
Zero-point vibrational energy (Hartree): 0.12479
Internal energy at 0 K (Hartree): -437.859947
Internal energy at 298.15 K (Hartree): -437.852733
Enthalpy at 298.15 K (Hartree): -437.851788
Free energy at 298.15 K (Hartree): -437.891712
Heat capacity at 298.15 K (cal/mol K): 28.282
Atomization energy at 0 K (kcal/mol): -1609.1746669651
Atomization energy at 298.15 K (kcal/mol): -1618.8684259971
Atomization enthalpy at 298.15 K (kcal/mol): -1627.757718491
Atomization free energy at 298.15 K (kcal/mol): -1499.3449042401