Molecule SMILES: O=CC1C2CC3C(C2)N13
Rotational constants A, B, C (GHz): 3.44875, 1.49533, 1.43668
Dipole moment mu (Debye): 2.3994
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 965.8306
Zero-point vibrational energy (Hartree): 0.15016
Internal energy at 0 K (Hartree): -401.952099
Internal energy at 298.15 K (Hartree): -401.945254
Enthalpy at 298.15 K (Hartree): -401.94431
Free energy at 298.15 K (Hartree): -401.983632
Heat capacity at 298.15 K (cal/mol K): 27.332
Atomization energy at 0 K (kcal/mol): -1803.334109182
Atomization energy at 298.15 K (kcal/mol): -1815.037152032
Atomization enthalpy at 298.15 K (kcal/mol): -1825.113064045
Atomization free energy at 298.15 K (kcal/mol): -1680.243826269