Molecule SMILES: CC12COC1C1CC21O
Rotational constants A, B, C (GHz): 2.45206, 1.87181, 1.36336
Dipole moment mu (Debye): 1.8042
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 995.2832
Zero-point vibrational energy (Hartree): 0.158346
Internal energy at 0 K (Hartree): -422.962753
Internal energy at 298.15 K (Hartree): -422.954614
Enthalpy at 298.15 K (Hartree): -422.95367
Free energy at 298.15 K (Hartree): -422.994763
Heat capacity at 298.15 K (cal/mol K): 32.488
Atomization energy at 0 K (kcal/mol): -1821.9479086491
Atomization energy at 298.15 K (kcal/mol): -1833.727507597
Atomization enthalpy at 298.15 K (kcal/mol): -1844.396415615
Atomization free energy at 298.15 K (kcal/mol): -1692.52354989