Molecule SMILES: ON=C1C2NC2C11CO1
Rotational constants A, B, C (GHz): 2.48327, 1.57013, 1.0831
Dipole moment mu (Debye): 1.8692
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1083.3737
Zero-point vibrational energy (Hartree): 0.111478
Internal energy at 0 K (Hartree): -453.810749
Internal energy at 298.15 K (Hartree): -453.803002
Enthalpy at 298.15 K (Hartree): -453.802058
Free energy at 298.15 K (Hartree): -453.843079
Heat capacity at 298.15 K (cal/mol K): 29.39
Atomization energy at 0 K (kcal/mol): -1429.698307839
Atomization energy at 298.15 K (kcal/mol): -1438.168424321
Atomization enthalpy at 298.15 K (kcal/mol): -1446.465348319
Atomization free energy at 298.15 K (kcal/mol): -1326.600461666