Molecule SMILES: O=CC1C=C2CC3C2N13
Rotational constants A, B, C (GHz): 3.73068, 1.41659, 1.30151
Dipole moment mu (Debye): 2.1342
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 986.5365
Zero-point vibrational energy (Hartree): 0.123466
Internal energy at 0 K (Hartree): -400.621913
Internal energy at 298.15 K (Hartree): -400.614874
Enthalpy at 298.15 K (Hartree): -400.61393
Free energy at 298.15 K (Hartree): -400.65363
Heat capacity at 298.15 K (cal/mol K): 27.495
Atomization energy at 0 K (kcal/mol): -1596.4820424221
Atomization energy at 298.15 K (kcal/mol): -1606.286243038
Atomization enthalpy at 298.15 K (kcal/mol): -1615.176163041
Atomization free energy at 298.15 K (kcal/mol): -1486.8781829371