Molecule SMILES: N=C1NCC2(CO2)C1=O
Rotational constants A, B, C (GHz): 3.06431, 1.52965, 1.10333
Dipole moment mu (Debye): 5.809
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0681
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1050.6218
Zero-point vibrational energy (Hartree): 0.11293
Internal energy at 0 K (Hartree): -453.939449
Internal energy at 298.15 K (Hartree): -453.93158
Enthalpy at 298.15 K (Hartree): -453.930635
Free energy at 298.15 K (Hartree): -453.972376
Heat capacity at 298.15 K (cal/mol K): 28.992
Atomization energy at 0 K (kcal/mol): -1510.458716139
Atomization energy at 298.15 K (kcal/mol): -1518.852276523
Atomization enthalpy at 298.15 K (kcal/mol): -1527.148573012
Atomization free energy at 298.15 K (kcal/mol): -1407.735492839