Molecule SMILES: COC1COCC1C=O
Rotational constants A, B, C (GHz): 1.94904, 1.57342, 0.97497
Dipole moment mu (Debye): 2.8588
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1231.5461
Zero-point vibrational energy (Hartree): 0.158184
Internal energy at 0 K (Hartree): -460.156461
Internal energy at 298.15 K (Hartree): -460.147232
Enthalpy at 298.15 K (Hartree): -460.146287
Free energy at 298.15 K (Hartree): -460.192302
Heat capacity at 298.15 K (cal/mol K): 32.301
Atomization energy at 0 K (kcal/mol): -1806.8255692581
Atomization energy at 298.15 K (kcal/mol): -1817.920555887
Atomization enthalpy at 298.15 K (kcal/mol): -1828.588836396
Atomization free energy at 298.15 K (kcal/mol): -1679.549173806