Molecule SMILES: CCOC1CC(C1)C=O
Rotational constants A, B, C (GHz): 6.34862, 0.63377, 0.61378
Dipole moment mu (Debye): 3.0112
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1844.0632
Zero-point vibrational energy (Hartree): 0.180151
Internal energy at 0 K (Hartree): -424.220714
Internal energy at 298.15 K (Hartree): -424.21074
Enthalpy at 298.15 K (Hartree): -424.209796
Free energy at 298.15 K (Hartree): -424.256879
Heat capacity at 298.15 K (cal/mol K): 35.262
Atomization energy at 0 K (kcal/mol): -1983.4781378841
Atomization energy at 298.15 K (kcal/mol): -1995.883363305
Atomization enthalpy at 298.15 K (kcal/mol): -2007.738263333
Atomization free energy at 298.15 K (kcal/mol): -1843.2901172481