Molecule SMILES: CC(C)C1=CCOC1=O
Rotational constants A, B, C (GHz): 2.73518, 1.29071, 1.09119
Dipole moment mu (Debye): 4.2579
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1199.1625
Zero-point vibrational energy (Hartree): 0.15921
Internal energy at 0 K (Hartree): -423.089137
Internal energy at 298.15 K (Hartree): -423.080319
Enthalpy at 298.15 K (Hartree): -423.079375
Free energy at 298.15 K (Hartree): -423.122661
Heat capacity at 298.15 K (cal/mol K): 32.856
Atomization energy at 0 K (kcal/mol): -1901.2550061051
Atomization energy at 298.15 K (kcal/mol): -1912.6085264421
Atomization enthalpy at 298.15 K (kcal/mol): -1923.2774344601
Atomization free energy at 298.15 K (kcal/mol): -1772.7806959721