Molecule SMILES: NC1=NOC(=C1)C1CO1
Rotational constants A, B, C (GHz): 5.98616, 0.95324, 0.86986
Dipole moment mu (Debye): 3.2406
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1287.3306
Zero-point vibrational energy (Hartree): 0.113317
Internal energy at 0 K (Hartree): -453.912377
Internal energy at 298.15 K (Hartree): -453.904622
Enthalpy at 298.15 K (Hartree): -453.903677
Free energy at 298.15 K (Hartree): -453.945223
Heat capacity at 298.15 K (cal/mol K): 28.76
Atomization energy at 0 K (kcal/mol): -1493.470792491
Atomization energy at 298.15 K (kcal/mol): -1501.935888901
Atomization enthalpy at 298.15 K (kcal/mol): -1510.23218539
Atomization free energy at 298.15 K (kcal/mol): -1390.696740962