Molecule SMILES: CC1CN2C=NC=C2C1
Rotational constants A, B, C (GHz): 4.61253, 1.20947, 0.99242
Dipole moment mu (Debye): 4.4142
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1197.6121
Zero-point vibrational energy (Hartree): 0.163251
Internal energy at 0 K (Hartree): -382.125677
Internal energy at 298.15 K (Hartree): -382.118173
Enthalpy at 298.15 K (Hartree): -382.117228
Free energy at 298.15 K (Hartree): -382.157672
Heat capacity at 298.15 K (cal/mol K): 29.304
Atomization energy at 0 K (kcal/mol): -1899.984927889
Atomization energy at 298.15 K (kcal/mol): -1912.1629950521
Atomization enthalpy at 298.15 K (kcal/mol): -1922.831275561
Atomization free energy at 298.15 K (kcal/mol): -1770.446990001