Molecule SMILES: CC(C)C1C2OC2C1=O
Rotational constants A, B, C (GHz): 2.43372, 1.46035, 1.02348
Dipole moment mu (Debye): 2.6623
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1196.0434
Zero-point vibrational energy (Hartree): 0.157007
Internal energy at 0 K (Hartree): -423.004758
Internal energy at 298.15 K (Hartree): -422.995757
Enthalpy at 298.15 K (Hartree): -422.994813
Free energy at 298.15 K (Hartree): -423.038682
Heat capacity at 298.15 K (cal/mol K): 33.4
Atomization energy at 0 K (kcal/mol): -1848.3064241941
Atomization energy at 298.15 K (kcal/mol): -1859.5451103841
Atomization enthalpy at 298.15 K (kcal/mol): -1870.2140184021
Atomization free energy at 298.15 K (kcal/mol): -1720.0831176611