Molecule SMILES: COC1C2COC12C=O
Rotational constants A, B, C (GHz): 3.27791, 1.15919, 1.00852
Dipole moment mu (Debye): 5.2479
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1209.9158
Zero-point vibrational energy (Hartree): 0.1335
Internal energy at 0 K (Hartree): -458.903614
Internal energy at 298.15 K (Hartree): -458.894884
Enthalpy at 298.15 K (Hartree): -458.89394
Free energy at 298.15 K (Hartree): -458.937502
Heat capacity at 298.15 K (cal/mol K): 31.086
Atomization energy at 0 K (kcal/mol): -1648.5044210491
Atomization energy at 298.15 K (kcal/mol): -1658.135429181
Atomization enthalpy at 298.15 K (kcal/mol): -1667.618345189
Atomization free energy at 298.15 K (kcal/mol): -1533.3734622921