Molecule SMILES: O=CC1(CN1)C1CC1
Rotational constants A, B, C (GHz): 3.88169, 1.58703, 1.32027
Dipole moment mu (Debye): 2.0791
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 955.8545
Zero-point vibrational energy (Hartree): 0.1421
Internal energy at 0 K (Hartree): -363.833616
Internal energy at 298.15 K (Hartree): -363.825871
Enthalpy at 298.15 K (Hartree): -363.824927
Free energy at 298.15 K (Hartree): -363.865922
Heat capacity at 298.15 K (cal/mol K): 28.662
Atomization energy at 0 K (kcal/mol): -1632.833011283
Atomization energy at 298.15 K (kcal/mol): -1643.08211578
Atomization enthalpy at 298.15 K (kcal/mol): -1652.565659297
Atomization free energy at 298.15 K (kcal/mol): -1519.354911232