Molecule SMILES: CC12C3C=CC1C1C3N21
Rotational constants A, B, C (GHz): 2.54933, 2.24673, 1.83512
Dipole moment mu (Debye): 1.6677
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 855.4312
Zero-point vibrational energy (Hartree): 0.149862
Internal energy at 0 K (Hartree): -364.763362
Internal energy at 298.15 K (Hartree): -364.756841
Enthalpy at 298.15 K (Hartree): -364.755896
Free energy at 298.15 K (Hartree): -364.793732
Heat capacity at 298.15 K (cal/mol K): 27.676
Atomization energy at 0 K (kcal/mol): -1821.575795812
Atomization energy at 298.15 K (kcal/mol): -1833.4827790871
Atomization enthalpy at 298.15 K (kcal/mol): -1843.558063591
Atomization free energy at 298.15 K (kcal/mol): -1698.0117436041