Molecule SMILES: CC1(CCOC1)C=O
Rotational constants A, B, C (GHz): 3.68085, 1.50545, 1.44129
Dipole moment mu (Debye): 2.2128
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 950.0218
Zero-point vibrational energy (Hartree): 0.153414
Internal energy at 0 K (Hartree): -384.957318
Internal energy at 298.15 K (Hartree): -384.949218
Enthalpy at 298.15 K (Hartree): -384.948274
Free energy at 298.15 K (Hartree): -384.990481
Heat capacity at 298.15 K (cal/mol K): 29.466
Atomization energy at 0 K (kcal/mol): -1722.385448182
Atomization energy at 298.15 K (kcal/mol): -1733.300339728
Atomization enthalpy at 298.15 K (kcal/mol): -1743.37687925
Atomization free energy at 298.15 K (kcal/mol): -1602.811725705