Molecule SMILES: OC1C=CC2CN3C2C13
Rotational constants A, B, C (GHz): 2.59311, 2.00212, 1.54689
Dipole moment mu (Debye): 2.8701
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 913.1111
Zero-point vibrational energy (Hartree): 0.150245
Internal energy at 0 K (Hartree): -401.89807
Internal energy at 298.15 K (Hartree): -401.891038
Enthalpy at 298.15 K (Hartree): -401.890094
Free energy at 298.15 K (Hartree): -401.929161
Heat capacity at 298.15 K (cal/mol K): 28.81
Atomization energy at 0 K (kcal/mol): -1769.4304254211
Atomization energy at 298.15 K (kcal/mol): -1781.016124088
Atomization enthalpy at 298.15 K (kcal/mol): -1791.092036101
Atomization free energy at 298.15 K (kcal/mol): -1646.0627835301