Molecule SMILES: N=C1CNC(CO1)C=O
Rotational constants A, B, C (GHz): 4.05196, 1.05844, 0.91038
Dipole moment mu (Debye): 2.6014
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1246.1945
Zero-point vibrational energy (Hartree): 0.136854
Internal energy at 0 K (Hartree): -455.148413
Internal energy at 298.15 K (Hartree): -455.140126
Enthalpy at 298.15 K (Hartree): -455.139182
Free energy at 298.15 K (Hartree): -455.181903
Heat capacity at 298.15 K (cal/mol K): 30.279
Atomization energy at 0 K (kcal/mol): -1641.242886901
Atomization energy at 298.15 K (kcal/mol): -1651.151254011
Atomization enthalpy at 298.15 K (kcal/mol): -1660.634170019
Atomization free energy at 298.15 K (kcal/mol): -1525.501989396