Molecule SMILES: CC1C2C1C1C2N1C
Rotational constants A, B, C (GHz): 5.659, 1.35778, 1.31517
Dipole moment mu (Debye): 1.1519
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1029.5061
Zero-point vibrational energy (Hartree): 0.164866
Internal energy at 0 K (Hartree): -327.835439
Internal energy at 298.15 K (Hartree): -327.827882
Enthalpy at 298.15 K (Hartree): -327.826938
Free energy at 298.15 K (Hartree): -327.866603
Heat capacity at 298.15 K (cal/mol K): 30.087
Atomization energy at 0 K (kcal/mol): -1770.3101930391
Atomization energy at 298.15 K (kcal/mol): -1782.4550022251
Atomization enthalpy at 298.15 K (kcal/mol): -1793.124537752
Atomization free energy at 298.15 K (kcal/mol): -1643.0005396101