Molecule SMILES: ON=C1CC2NC1C2O
Rotational constants A, B, C (GHz): 4.10307, 1.08598, 1.03366
Dipole moment mu (Debye): 1.8193
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1171.4871
Zero-point vibrational energy (Hartree): 0.137485
Internal energy at 0 K (Hartree): -455.069406
Internal energy at 298.15 K (Hartree): -455.061855
Enthalpy at 298.15 K (Hartree): -455.060911
Free energy at 298.15 K (Hartree): -455.101314
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1591.665283338
Atomization energy at 298.15 K (kcal/mol): -1602.035497072
Atomization enthalpy at 298.15 K (kcal/mol): -1611.51841308
Atomization free energy at 298.15 K (kcal/mol): -1474.931666595