Molecule SMILES: CCOC1(C)CC1C=O
Rotational constants A, B, C (GHz): 2.23442, 1.06257, 0.83626
Dipole moment mu (Debye): 4.2609
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1471.7879
Zero-point vibrational energy (Hartree): 0.178907
Internal energy at 0 K (Hartree): -424.223683
Internal energy at 298.15 K (Hartree): -424.213285
Enthalpy at 298.15 K (Hartree): -424.21234
Free energy at 298.15 K (Hartree): -424.259721
Heat capacity at 298.15 K (cal/mol K): 37.247
Atomization energy at 0 K (kcal/mol): -1985.3412121051
Atomization energy at 298.15 K (kcal/mol): -1997.4803737101
Atomization enthalpy at 298.15 K (kcal/mol): -2009.334646229
Atomization free energy at 298.15 K (kcal/mol): -1845.0734978261