Molecule SMILES: CC(C)C1COC1C=O
Rotational constants A, B, C (GHz): 2.29303, 1.26757, 1.00242
Dipole moment mu (Debye): 3.5752
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1286.6827
Zero-point vibrational energy (Hartree): 0.180123
Internal energy at 0 K (Hartree): -424.215623
Internal energy at 298.15 K (Hartree): -424.205714
Enthalpy at 298.15 K (Hartree): -424.20477
Free energy at 298.15 K (Hartree): -424.251033
Heat capacity at 298.15 K (cal/mol K): 35.52
Atomization energy at 0 K (kcal/mol): -1980.2834895651
Atomization energy at 298.15 K (kcal/mol): -1992.7295030711
Atomization enthalpy at 298.15 K (kcal/mol): -2004.584403099
Atomization free energy at 298.15 K (kcal/mol): -1839.6216996341