Molecule SMILES: CC1COC1(C)C=O
Rotational constants A, B, C (GHz): 2.99277, 1.74075, 1.52261
Dipole moment mu (Debye): 3.6691
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 935.4125
Zero-point vibrational energy (Hartree): 0.151064
Internal energy at 0 K (Hartree): -384.934282
Internal energy at 298.15 K (Hartree): -384.92549
Enthalpy at 298.15 K (Hartree): -384.924546
Free energy at 298.15 K (Hartree): -384.967879
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1707.9301508581
Atomization energy at 298.15 K (kcal/mol): -1718.410806176
Atomization enthalpy at 298.15 K (kcal/mol): -1728.487345698
Atomization free energy at 298.15 K (kcal/mol): -1588.628767287