Molecule SMILES: CC1=CC2(OC2C1)C=O
Rotational constants A, B, C (GHz): 3.0749, 1.26681, 1.00156
Dipole moment mu (Debye): 3.2365
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1195.6984
Zero-point vibrational energy (Hartree): 0.134355
Internal energy at 0 K (Hartree): -421.833394
Internal energy at 298.15 K (Hartree): -421.825159
Enthalpy at 298.15 K (Hartree): -421.824215
Free energy at 298.15 K (Hartree): -421.86625
Heat capacity at 298.15 K (cal/mol K): 30.859
Atomization energy at 0 K (kcal/mol): -1741.1165918321
Atomization energy at 298.15 K (kcal/mol): -1751.058844428
Atomization enthalpy at 298.15 K (kcal/mol): -1760.541760436
Atomization free energy at 298.15 K (kcal/mol): -1625.594067459