Molecule SMILES: CC1C2C3C=C(C)C1N23
Rotational constants A, B, C (GHz): 2.41792, 1.88326, 1.40147
Dipole moment mu (Debye): 1.8704
Isotropic polarizability alpha (Bohr^3): 82.59
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1018.8234
Zero-point vibrational energy (Hartree): 0.172187
Internal energy at 0 K (Hartree): -365.982548
Internal energy at 298.15 K (Hartree): -365.974677
Enthalpy at 298.15 K (Hartree): -365.973732
Free energy at 298.15 K (Hartree): -366.014473
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1958.7743635721
Atomization energy at 298.15 K (kcal/mol): -1971.6113151851
Atomization enthalpy at 298.15 K (kcal/mol): -1982.872591699
Atomization free energy at 298.15 K (kcal/mol): -1822.8151260871