Molecule SMILES: O=CC1CC2CC3C2N13
Rotational constants A, B, C (GHz): 3.14158, 1.52747, 1.47344
Dipole moment mu (Debye): 2.1963
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 963.2937
Zero-point vibrational energy (Hartree): 0.149191
Internal energy at 0 K (Hartree): -401.918932
Internal energy at 298.15 K (Hartree): -401.911842
Enthalpy at 298.15 K (Hartree): -401.910898
Free energy at 298.15 K (Hartree): -401.950702
Heat capacity at 298.15 K (cal/mol K): 27.964
Atomization energy at 0 K (kcal/mol): -1782.5215181791
Atomization energy at 298.15 K (kcal/mol): -1794.070821324
Atomization enthalpy at 298.15 K (kcal/mol): -1804.146733337
Atomization free energy at 298.15 K (kcal/mol): -1659.5799548991