Molecule SMILES: OCC1N2CC2C1=NO
Rotational constants A, B, C (GHz): 2.18311, 1.49634, 0.97134
Dipole moment mu (Debye): 1.802
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1186.9626
Zero-point vibrational energy (Hartree): 0.135188
Internal energy at 0 K (Hartree): -455.038793
Internal energy at 298.15 K (Hartree): -455.030169
Enthalpy at 298.15 K (Hartree): -455.029225
Free energy at 298.15 K (Hartree): -455.072326
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1572.4553503211
Atomization energy at 298.15 K (kcal/mol): -1582.152246898
Atomization enthalpy at 298.15 K (kcal/mol): -1591.635162906
Atomization free energy at 298.15 K (kcal/mol): -1456.741435703