Molecule SMILES: CC1(CC1)C1CC2OC12
Rotational constants A, B, C (GHz): 3.34537, 1.2018, 1.12932
Dipole moment mu (Debye): 1.6899
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1188.1999
Zero-point vibrational energy (Hartree): 0.182081
Internal energy at 0 K (Hartree): -387.037477
Internal energy at 298.15 K (Hartree): -387.028994
Enthalpy at 298.15 K (Hartree): -387.02805
Free energy at 298.15 K (Hartree): -387.070663
Heat capacity at 298.15 K (cal/mol K): 33.397
Atomization energy at 0 K (kcal/mol): -2005.1711240141
Atomization energy at 298.15 K (kcal/mol): -2018.5125928631
Atomization enthalpy at 298.15 K (kcal/mol): -2030.367492891
Atomization free energy at 298.15 K (kcal/mol): -1863.3697777391