Molecule SMILES: CC12C=CC3(O)C1OC23
Rotational constants A, B, C (GHz): 2.99669, 1.88468, 1.3365
Dipole moment mu (Debye): 2.7305
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 950.9596
Zero-point vibrational energy (Hartree): 0.134188
Internal energy at 0 K (Hartree): -421.744939
Internal energy at 298.15 K (Hartree): -421.737352
Enthalpy at 298.15 K (Hartree): -421.736408
Free energy at 298.15 K (Hartree): -421.776242
Heat capacity at 298.15 K (cal/mol K): 30.939
Atomization energy at 0 K (kcal/mol): -1685.6102832371
Atomization energy at 298.15 K (kcal/mol): -1695.9591616651
Atomization enthalpy at 298.15 K (kcal/mol): -1705.442077673
Atomization free energy at 298.15 K (kcal/mol): -1569.1132373871