Molecule SMILES: CCC1(CC1O)C1CC1
Rotational constants A, B, C (GHz): 1.83155, 1.44995, 1.03027
Dipole moment mu (Debye): 1.2541
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1310.518
Zero-point vibrational energy (Hartree): 0.204447
Internal energy at 0 K (Hartree): -388.260526
Internal energy at 298.15 K (Hartree): -388.250461
Enthalpy at 298.15 K (Hartree): -388.249517
Free energy at 298.15 K (Hartree): -388.295869
Heat capacity at 298.15 K (cal/mol K): 38.108
Atomization energy at 0 K (kcal/mol): -2144.7937590411
Atomization energy at 298.15 K (kcal/mol): -2158.91961414
Atomization enthalpy at 298.15 K (kcal/mol): -2171.960506178
Atomization free energy at 298.15 K (kcal/mol): -1990.974987907