Molecule SMILES: CC1C2OC3(CCC3)C12
Rotational constants A, B, C (GHz): 3.24391, 1.35148, 1.18301
Dipole moment mu (Debye): 1.4505
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1143.7391
Zero-point vibrational energy (Hartree): 0.182536
Internal energy at 0 K (Hartree): -387.042548
Internal energy at 298.15 K (Hartree): -387.034296
Enthalpy at 298.15 K (Hartree): -387.033352
Free energy at 298.15 K (Hartree): -387.075126
Heat capacity at 298.15 K (cal/mol K): 32.773
Atomization energy at 0 K (kcal/mol): -2008.3532221531
Atomization energy at 298.15 K (kcal/mol): -2021.839645581
Atomization enthalpy at 298.15 K (kcal/mol): -2033.694545609
Atomization free energy at 298.15 K (kcal/mol): -1866.170350406