Molecule SMILES: CCOC1CC=CC1=O
Rotational constants A, B, C (GHz): 3.24142, 1.08735, 0.86408
Dipole moment mu (Debye): 2.8242
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1365.6402
Zero-point vibrational energy (Hartree): 0.158502
Internal energy at 0 K (Hartree): -423.054123
Internal energy at 298.15 K (Hartree): -423.045093
Enthalpy at 298.15 K (Hartree): -423.044149
Free energy at 298.15 K (Hartree): -423.088914
Heat capacity at 298.15 K (cal/mol K): 32.621
Atomization energy at 0 K (kcal/mol): -1879.2834059791
Atomization energy at 298.15 K (kcal/mol): -1890.5038944081
Atomization enthalpy at 298.15 K (kcal/mol): -1901.172802426
Atomization free energy at 298.15 K (kcal/mol): -1751.604149749