Molecule SMILES: OC1CNC1=O
Rotational constants A, B, C (GHz): 5.28799, 4.0728, 2.50583
Dipole moment mu (Debye): 2.5208
Isotropic polarizability alpha (Bohr^3): 43.41
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 495.5449
Zero-point vibrational energy (Hartree): 0.08494
Internal energy at 0 K (Hartree): -322.436757
Internal energy at 298.15 K (Hartree): -322.430835
Enthalpy at 298.15 K (Hartree): -322.429891
Free energy at 298.15 K (Hartree): -322.46623
Heat capacity at 298.15 K (cal/mol K): 20.351
Atomization energy at 0 K (kcal/mol): -1055.505906013
Atomization energy at 298.15 K (kcal/mol): -1061.565760426
Atomization enthalpy at 298.15 K (kcal/mol): -1067.492582931
Atomization free energy at 298.15 K (kcal/mol): -984.990209647