Molecule SMILES: CC1C2C3OC1(C)C23
Rotational constants A, B, C (GHz): 2.73551, 2.63565, 1.89775
Dipole moment mu (Debye): 1.5739
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 803.6361
Zero-point vibrational energy (Hartree): 0.153034
Internal energy at 0 K (Hartree): -347.748816
Internal energy at 298.15 K (Hartree): -347.741535
Enthalpy at 298.15 K (Hartree): -347.740591
Free energy at 298.15 K (Hartree): -347.779737
Heat capacity at 298.15 K (cal/mol K): 28.89
Atomization energy at 0 K (kcal/mol): -1728.224419427
Atomization energy at 298.15 K (kcal/mol): -1739.6538683531
Atomization enthalpy at 298.15 K (kcal/mol): -1749.730407875
Atomization free energy at 298.15 K (kcal/mol): -1607.4998454441