Molecule SMILES: CC1CN1C1=NC=CO1
Rotational constants A, B, C (GHz): 3.66827, 1.27671, 1.13976
Dipole moment mu (Debye): 1.9031
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1110.3401
Zero-point vibrational energy (Hartree): 0.137102
Internal energy at 0 K (Hartree): -418.013533
Internal energy at 298.15 K (Hartree): -418.005707
Enthalpy at 298.15 K (Hartree): -418.004763
Free energy at 298.15 K (Hartree): -418.046458
Heat capacity at 298.15 K (cal/mol K): 29.213
Atomization energy at 0 K (kcal/mol): -1693.280325744
Atomization energy at 298.15 K (kcal/mol): -1703.478602012
Atomization enthalpy at 298.15 K (kcal/mol): -1712.96151802
Atomization free energy at 298.15 K (kcal/mol): -1577.440909326