Molecule SMILES: CC1=C(N=CN1)C1CO1
Rotational constants A, B, C (GHz): 3.07406, 1.39179, 1.0275
Dipole moment mu (Debye): 3.4392
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1141.9229
Zero-point vibrational energy (Hartree): 0.137231
Internal energy at 0 K (Hartree): -418.02868
Internal energy at 298.15 K (Hartree): -418.020555
Enthalpy at 298.15 K (Hartree): -418.019611
Free energy at 298.15 K (Hartree): -418.061855
Heat capacity at 298.15 K (cal/mol K): 30.045
Atomization energy at 0 K (kcal/mol): -1702.785204567
Atomization energy at 298.15 K (kcal/mol): -1712.795855644
Atomization enthalpy at 298.15 K (kcal/mol): -1722.278771652
Atomization free energy at 298.15 K (kcal/mol): -1587.102665399