Molecule SMILES: CC1CN2C=NC=C2O1
Rotational constants A, B, C (GHz): 4.71882, 1.28514, 1.04872
Dipole moment mu (Debye): 5.0239
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.1981
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1120.7778
Zero-point vibrational energy (Hartree): 0.138895
Internal energy at 0 K (Hartree): -418.041312
Internal energy at 298.15 K (Hartree): -418.033992
Enthalpy at 298.15 K (Hartree): -418.033048
Free energy at 298.15 K (Hartree): -418.073253
Heat capacity at 298.15 K (cal/mol K): 28.063
Atomization energy at 0 K (kcal/mol): -1710.711898255
Atomization energy at 298.15 K (kcal/mol): -1721.227694077
Atomization enthalpy at 298.15 K (kcal/mol): -1730.710610085
Atomization free energy at 298.15 K (kcal/mol): -1594.2550129811