Molecule SMILES: CCC(OC)C1CC1O
Rotational constants A, B, C (GHz): 2.18846, 1.16741, 0.88132
Dipole moment mu (Debye): 2.3374
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1431.4891
Zero-point vibrational energy (Hartree): 0.203154
Internal energy at 0 K (Hartree): -425.400496
Internal energy at 298.15 K (Hartree): -425.389634
Enthalpy at 298.15 K (Hartree): -425.38869
Free energy at 298.15 K (Hartree): -425.436776
Heat capacity at 298.15 K (cal/mol K): 39.303
Atomization energy at 0 K (kcal/mol): -2095.950341008
Atomization energy at 298.15 K (kcal/mol): -2109.575443925
Atomization enthalpy at 298.15 K (kcal/mol): -2122.616335963
Atomization free energy at 298.15 K (kcal/mol): -1942.463522135