Molecule SMILES: OC1C2CC1C(=N)O2
Rotational constants A, B, C (GHz): 4.4406, 1.77322, 1.65328
Dipole moment mu (Debye): 3.3789
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 806.9553
Zero-point vibrational energy (Hartree): 0.120611
Internal energy at 0 K (Hartree): -399.780786
Internal energy at 298.15 K (Hartree): -399.774408
Enthalpy at 298.15 K (Hartree): -399.773464
Free energy at 298.15 K (Hartree): -399.811032
Heat capacity at 298.15 K (cal/mol K): 25.423
Atomization energy at 0 K (kcal/mol): -1463.3484779641
Atomization energy at 298.15 K (kcal/mol): -1472.677654267
Atomization enthalpy at 298.15 K (kcal/mol): -1480.975205774
Atomization free energy at 298.15 K (kcal/mol): -1361.692647473