Molecule SMILES: CC1C(C)C11COC1=O
Rotational constants A, B, C (GHz): 2.54275, 1.18681, 1.17922
Dipole moment mu (Debye): 4.5773
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1199.5996
Zero-point vibrational energy (Hartree): 0.158404
Internal energy at 0 K (Hartree): -423.046464
Internal energy at 298.15 K (Hartree): -423.037365
Enthalpy at 298.15 K (Hartree): -423.036421
Free energy at 298.15 K (Hartree): -423.080321
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -1874.4773145481
Atomization energy at 298.15 K (kcal/mol): -1885.6545048561
Atomization enthalpy at 298.15 K (kcal/mol): -1896.3234128741
Atomization free energy at 298.15 K (kcal/mol): -1746.2119649121