Molecule SMILES: ON=C1CC2NC2C1O
Rotational constants A, B, C (GHz): 2.67836, 1.47176, 1.07236
Dipole moment mu (Debye): 2.8204
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1108.7805
Zero-point vibrational energy (Hartree): 0.136688
Internal energy at 0 K (Hartree): -455.081869
Internal energy at 298.15 K (Hartree): -455.073794
Enthalpy at 298.15 K (Hartree): -455.07285
Free energy at 298.15 K (Hartree): -455.114858
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1599.485928005
Atomization energy at 298.15 K (kcal/mol): -1609.527327023
Atomization enthalpy at 298.15 K (kcal/mol): -1619.010243031
Atomization free energy at 298.15 K (kcal/mol): -1483.4306484911