Molecule SMILES: CC(CCO)C1CC1O
Rotational constants A, B, C (GHz): 2.50928, 0.87795, 0.70923
Dipole moment mu (Debye): 2.9806
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1647.6642
Zero-point vibrational energy (Hartree): 0.203799
Internal energy at 0 K (Hartree): -425.404002
Internal energy at 298.15 K (Hartree): -425.393182
Enthalpy at 298.15 K (Hartree): -425.392238
Free energy at 298.15 K (Hartree): -425.440426
Heat capacity at 298.15 K (cal/mol K): 39.527
Atomization energy at 0 K (kcal/mol): -2098.1503875621
Atomization energy at 298.15 K (kcal/mol): -2111.8018458571
Atomization enthalpy at 298.15 K (kcal/mol): -2124.8427378951
Atomization free energy at 298.15 K (kcal/mol): -1944.753929985