Molecule SMILES: CN1CC1C1=NC=CO1
Rotational constants A, B, C (GHz): 3.90511, 1.15983, 1.08033
Dipole moment mu (Debye): 1.2988
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1158.7058
Zero-point vibrational energy (Hartree): 0.137243
Internal energy at 0 K (Hartree): -418.00519
Internal energy at 298.15 K (Hartree): -417.997405
Enthalpy at 298.15 K (Hartree): -417.996461
Free energy at 298.15 K (Hartree): -418.038027
Heat capacity at 298.15 K (cal/mol K): 29.05
Atomization energy at 0 K (kcal/mol): -1688.045018157
Atomization energy at 298.15 K (kcal/mol): -1698.2690222941
Atomization enthalpy at 298.15 K (kcal/mol): -1707.751938302
Atomization free energy at 298.15 K (kcal/mol): -1572.150380947