Molecule SMILES: CCC12OC1C(C)C2=O
Rotational constants A, B, C (GHz): 2.95662, 1.27792, 1.03347
Dipole moment mu (Debye): 2.6083
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1228.7198
Zero-point vibrational energy (Hartree): 0.15684
Internal energy at 0 K (Hartree): -423.015273
Internal energy at 298.15 K (Hartree): -423.005944
Enthalpy at 298.15 K (Hartree): -423.005
Free energy at 298.15 K (Hartree): -423.049625
Heat capacity at 298.15 K (cal/mol K): 33.955
Atomization energy at 0 K (kcal/mol): -1854.9046813291
Atomization energy at 298.15 K (kcal/mol): -1865.937544567
Atomization enthalpy at 298.15 K (kcal/mol): -1876.606452585
Atomization free energy at 298.15 K (kcal/mol): -1726.949948648