Molecule SMILES: O=CC1C2CC3C2CN13
Rotational constants A, B, C (GHz): 3.5176, 1.54958, 1.33948
Dipole moment mu (Debye): 2.7324
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 977.6756
Zero-point vibrational energy (Hartree): 0.149456
Internal energy at 0 K (Hartree): -401.890541
Internal energy at 298.15 K (Hartree): -401.883708
Enthalpy at 298.15 K (Hartree): -401.882763
Free energy at 298.15 K (Hartree): -401.92199
Heat capacity at 298.15 K (cal/mol K): 27.457
Atomization energy at 0 K (kcal/mol): -1764.7059101601
Atomization energy at 298.15 K (kcal/mol): -1776.4164831181
Atomization enthalpy at 298.15 K (kcal/mol): -1786.491767622
Atomization free energy at 298.15 K (kcal/mol): -1641.562916491