Molecule SMILES: CC1=CC2OC2(C1)C=O
Rotational constants A, B, C (GHz): 4.34102, 1.09751, 0.97023
Dipole moment mu (Debye): 4.2651
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1222.8358
Zero-point vibrational energy (Hartree): 0.134116
Internal energy at 0 K (Hartree): -421.829255
Internal energy at 298.15 K (Hartree): -421.820961
Enthalpy at 298.15 K (Hartree): -421.820017
Free energy at 298.15 K (Hartree): -421.862208
Heat capacity at 298.15 K (cal/mol K): 30.873
Atomization energy at 0 K (kcal/mol): -1738.5193320811
Atomization energy at 298.15 K (kcal/mol): -1748.424561646
Atomization enthalpy at 298.15 K (kcal/mol): -1757.9074776541
Atomization free energy at 298.15 K (kcal/mol): -1623.057676081