Molecule SMILES: CC1(O)CC(C1)C1CC1
Rotational constants A, B, C (GHz): 4.00083, 0.81899, 0.81534
Dipole moment mu (Debye): 1.3029
Isotropic polarizability alpha (Bohr^3): 86.71
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3234
Electronic spatial extent r2 (Bohr^2): 1553.8523
Zero-point vibrational energy (Hartree): 0.204649
Internal energy at 0 K (Hartree): -388.273176
Internal energy at 298.15 K (Hartree): -388.263583
Enthalpy at 298.15 K (Hartree): -388.262639
Free energy at 298.15 K (Hartree): -388.307559
Heat capacity at 298.15 K (cal/mol K): 37.337
Atomization energy at 0 K (kcal/mol): -2152.731747891
Atomization energy at 298.15 K (kcal/mol): -2167.153787238
Atomization enthalpy at 298.15 K (kcal/mol): -2180.194679276
Atomization free energy at 298.15 K (kcal/mol): -1998.310568117