Molecule SMILES: CC1C2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.42215, 2.46414, 2.06826
Dipole moment mu (Debye): 1.7543
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 744.0809
Zero-point vibrational energy (Hartree): 0.14448
Internal energy at 0 K (Hartree): -326.685872
Internal energy at 298.15 K (Hartree): -326.679634
Enthalpy at 298.15 K (Hartree): -326.67869
Free energy at 298.15 K (Hartree): -326.715802
Heat capacity at 298.15 K (cal/mol K): 25.572
Atomization energy at 0 K (kcal/mol): -1676.7981743501
Atomization energy at 298.15 K (kcal/mol): -1687.9935624191
Atomization enthalpy at 298.15 K (kcal/mol): -1697.477105936
Atomization free energy at 298.15 K (kcal/mol): -1562.0851365871