Molecule SMILES: CC(C)C1OC1C=O
Rotational constants A, B, C (GHz): 3.05585, 1.47705, 1.30281
Dipole moment mu (Debye): 2.9943
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1036.9494
Zero-point vibrational energy (Hartree): 0.150788
Internal energy at 0 K (Hartree): -384.932415
Internal energy at 298.15 K (Hartree): -384.923443
Enthalpy at 298.15 K (Hartree): -384.922499
Free energy at 298.15 K (Hartree): -384.966242
Heat capacity at 298.15 K (cal/mol K): 31.749
Atomization energy at 0 K (kcal/mol): -1706.758591555
Atomization energy at 298.15 K (kcal/mol): -1717.1262952531
Atomization enthalpy at 298.15 K (kcal/mol): -1727.202834775
Atomization free energy at 298.15 K (kcal/mol): -1587.6015350541