Molecule SMILES: CC1CCOC1C=O
Rotational constants A, B, C (GHz): 2.45629, 2.25378, 1.54995
Dipole moment mu (Debye): 3.1229
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 897.1507
Zero-point vibrational energy (Hartree): 0.153522
Internal energy at 0 K (Hartree): -384.954483
Internal energy at 298.15 K (Hartree): -384.946382
Enthalpy at 298.15 K (Hartree): -384.945438
Free energy at 298.15 K (Hartree): -384.987323
Heat capacity at 298.15 K (cal/mol K): 29.217
Atomization energy at 0 K (kcal/mol): -1720.606460167
Atomization energy at 298.15 K (kcal/mol): -1731.5207242041
Atomization enthalpy at 298.15 K (kcal/mol): -1741.597263726
Atomization free energy at 298.15 K (kcal/mol): -1600.830052283