Molecule SMILES: O=CC1=CC2(CN2)CC1
Rotational constants A, B, C (GHz): 4.4604, 0.97152, 0.85678
Dipole moment mu (Debye): 3.2369
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1335.2731
Zero-point vibrational energy (Hartree): 0.14829
Internal energy at 0 K (Hartree): -401.95212
Internal energy at 298.15 K (Hartree): -401.94391
Enthalpy at 298.15 K (Hartree): -401.942965
Free energy at 298.15 K (Hartree): -401.985654
Heat capacity at 298.15 K (cal/mol K): 30.613
Atomization energy at 0 K (kcal/mol): -1803.347286871
Atomization energy at 298.15 K (kcal/mol): -1814.1937799361
Atomization enthalpy at 298.15 K (kcal/mol): -1824.26906444
Atomization free energy at 298.15 K (kcal/mol): -1681.512649467