Molecule SMILES: OC1C2CC1OC(=N)O2
Rotational constants A, B, C (GHz): 3.83417, 1.34854, 1.2629
Dipole moment mu (Debye): 4.6131
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1008.6642
Zero-point vibrational energy (Hartree): 0.125392
Internal energy at 0 K (Hartree): -475.008616
Internal energy at 298.15 K (Hartree): -475.001379
Enthalpy at 298.15 K (Hartree): -475.000435
Free energy at 298.15 K (Hartree): -475.040235
Heat capacity at 298.15 K (cal/mol K): 28.558
Atomization energy at 0 K (kcal/mol): -1565.7899497231
Atomization energy at 298.15 K (kcal/mol): -1575.468648539
Atomization enthalpy at 298.15 K (kcal/mol): -1584.358568542
Atomization free energy at 298.15 K (kcal/mol): -1455.612547012