Molecule SMILES: CC1C2OC2(C)C11CO1
Rotational constants A, B, C (GHz): 2.11097, 1.77855, 1.26398
Dipole moment mu (Debye): 3.2587
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1084.0934
Zero-point vibrational energy (Hartree): 0.156769
Internal energy at 0 K (Hartree): -422.971403
Internal energy at 298.15 K (Hartree): -422.962624
Enthalpy at 298.15 K (Hartree): -422.96168
Free energy at 298.15 K (Hartree): -423.004459
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -1827.3758614991
Atomization energy at 298.15 K (kcal/mol): -1838.753854687
Atomization enthalpy at 298.15 K (kcal/mol): -1849.422762705
Atomization free energy at 298.15 K (kcal/mol): -1698.607877154