Molecule SMILES: N=C1NCC2OC12C=O
Rotational constants A, B, C (GHz): 2.70826, 1.64459, 1.15389
Dipole moment mu (Debye): 5.3116
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1026.3814
Zero-point vibrational energy (Hartree): 0.112487
Internal energy at 0 K (Hartree): -453.939687
Internal energy at 298.15 K (Hartree): -453.931682
Enthalpy at 298.15 K (Hartree): -453.930738
Free energy at 298.15 K (Hartree): -453.972638
Heat capacity at 298.15 K (cal/mol K): 29.036
Atomization energy at 0 K (kcal/mol): -1510.608063281
Atomization energy at 298.15 K (kcal/mol): -1518.916282441
Atomization enthalpy at 298.15 K (kcal/mol): -1527.213206439
Atomization free energy at 298.15 K (kcal/mol): -1407.899900197