Molecule SMILES: OC12CC(C1)OC2=N
Rotational constants A, B, C (GHz): 3.01058, 2.69311, 1.82197
Dipole moment mu (Debye): 2.1344
Isotropic polarizability alpha (Bohr^3): 61.88
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 742.8111
Zero-point vibrational energy (Hartree): 0.120503
Internal energy at 0 K (Hartree): -399.792779
Internal energy at 298.15 K (Hartree): -399.786514
Enthalpy at 298.15 K (Hartree): -399.78557
Free energy at 298.15 K (Hartree): -399.822793
Heat capacity at 298.15 K (cal/mol K): 25.542
Atomization energy at 0 K (kcal/mol): -1470.8741934011
Atomization energy at 298.15 K (kcal/mol): -1480.274278221
Atomization enthalpy at 298.15 K (kcal/mol): -1488.571829728
Atomization free energy at 298.15 K (kcal/mol): -1369.072780822