Molecule SMILES: CC(C)C1COCC1O
Rotational constants A, B, C (GHz): 2.55736, 1.24059, 0.96614
Dipole moment mu (Debye): 1.6754
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1320.6966
Zero-point vibrational energy (Hartree): 0.205109
Internal energy at 0 K (Hartree): -425.433348
Internal energy at 298.15 K (Hartree): -425.423245
Enthalpy at 298.15 K (Hartree): -425.422301
Free energy at 298.15 K (Hartree): -425.468496
Heat capacity at 298.15 K (cal/mol K): 37.352
Atomization energy at 0 K (kcal/mol): -2116.5652666761
Atomization energy at 298.15 K (kcal/mol): -2130.6666489241
Atomization enthalpy at 298.15 K (kcal/mol): -2143.707540962
Atomization free energy at 298.15 K (kcal/mol): -1962.3681076151