Molecule SMILES: OC12C3CC1CC=CC23
Rotational constants A, B, C (GHz): 2.54213, 1.70613, 1.6289
Dipole moment mu (Debye): 1.0638
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 958.0523
Zero-point vibrational energy (Hartree): 0.161334
Internal energy at 0 K (Hartree): -385.872788
Internal energy at 298.15 K (Hartree): -385.865514
Enthalpy at 298.15 K (Hartree): -385.86457
Free energy at 298.15 K (Hartree): -385.903898
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1902.1699142271
Atomization energy at 298.15 K (kcal/mol): -1914.4929359691
Atomization enthalpy at 298.15 K (kcal/mol): -1925.161843987
Atomization free energy at 298.15 K (kcal/mol): -1772.4368210401