Molecule SMILES: OC1CC2NC2C1
Rotational constants A, B, C (GHz): 4.20676, 2.74344, 2.57129
Dipole moment mu (Debye): 3.2915
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 623.1732
Zero-point vibrational energy (Hartree): 0.139913
Internal energy at 0 K (Hartree): -325.766177
Internal energy at 298.15 K (Hartree): -325.760428
Enthalpy at 298.15 K (Hartree): -325.759483
Free energy at 298.15 K (Hartree): -325.795341
Heat capacity at 298.15 K (cal/mol K): 23.537
Atomization energy at 0 K (kcal/mol): -1494.3624827801
Atomization energy at 298.15 K (kcal/mol): -1504.974914988
Atomization enthalpy at 298.15 K (kcal/mol): -1513.8654625
Atomization free energy at 298.15 K (kcal/mol): -1388.039867856