Molecule SMILES: CC1C2NC2C=C1C
Rotational constants A, B, C (GHz): 3.12782, 2.12776, 1.46064
Dipole moment mu (Debye): 1.3504
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 915.1936
Zero-point vibrational energy (Hartree): 0.166411
Internal energy at 0 K (Hartree): -327.918134
Internal energy at 298.15 K (Hartree): -327.910451
Enthalpy at 298.15 K (Hartree): -327.909507
Free energy at 298.15 K (Hartree): -327.949626
Heat capacity at 298.15 K (cal/mol K): 30.022
Atomization energy at 0 K (kcal/mol): -1822.202049794
Atomization energy at 298.15 K (kcal/mol): -1834.2677928461
Atomization enthalpy at 298.15 K (kcal/mol): -1844.937328373
Atomization free energy at 298.15 K (kcal/mol): -1695.0982193171