Molecule SMILES: O=C1CC2(CN2)CC=C1
Rotational constants A, B, C (GHz): 2.79802, 1.45126, 1.09279
Dipole moment mu (Debye): 2.1176
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1114.7008
Zero-point vibrational energy (Hartree): 0.149335
Internal energy at 0 K (Hartree): -401.960484
Internal energy at 298.15 K (Hartree): -401.952852
Enthalpy at 298.15 K (Hartree): -401.951907
Free energy at 298.15 K (Hartree): -401.99269
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1808.5957721471
Atomization energy at 298.15 K (kcal/mol): -1819.804965414
Atomization enthalpy at 298.15 K (kcal/mol): -1829.880249918
Atomization free energy at 298.15 K (kcal/mol): -1685.927802791