Molecule SMILES: O=CC1CC=C2CCC12
Rotational constants A, B, C (GHz): 2.68868, 1.45289, 1.07804
Dipole moment mu (Debye): 2.7458
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1141.8043
Zero-point vibrational energy (Hartree): 0.159877
Internal energy at 0 K (Hartree): -385.880839
Internal energy at 298.15 K (Hartree): -385.872848
Enthalpy at 298.15 K (Hartree): -385.871904
Free energy at 298.15 K (Hartree): -385.914037
Heat capacity at 298.15 K (cal/mol K): 30.474
Atomization energy at 0 K (kcal/mol): -1907.221989186
Atomization energy at 298.15 K (kcal/mol): -1919.095086975
Atomization enthalpy at 298.15 K (kcal/mol): -1929.763994993
Atomization free energy at 298.15 K (kcal/mol): -1778.7991347911