Molecule SMILES: CCC1(CC2OC12)C=O
Rotational constants A, B, C (GHz): 2.0354, 1.62995, 1.14687
Dipole moment mu (Debye): 2.0096
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1139.9752
Zero-point vibrational energy (Hartree): 0.15699
Internal energy at 0 K (Hartree): -422.994629
Internal energy at 298.15 K (Hartree): -422.985653
Enthalpy at 298.15 K (Hartree): -422.984709
Free energy at 298.15 K (Hartree): -423.028721
Heat capacity at 298.15 K (cal/mol K): 33.058
Atomization energy at 0 K (kcal/mol): -1841.950385533
Atomization energy at 298.15 K (kcal/mol): -1853.2047594481
Atomization enthalpy at 298.15 K (kcal/mol): -1863.8736674661
Atomization free energy at 298.15 K (kcal/mol): -1713.8325005121