Molecule SMILES: C1CC1(CC2COC2)O
Rotational constants A, B, C (GHz): 3.60557, 0.89604, 0.84822
Dipole moment mu (Debye): 2.5282
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1442.0505
Zero-point vibrational energy (Hartree): 0.180971
Internal energy at 0 K (Hartree): -424.181392
Internal energy at 298.15 K (Hartree): -424.171702
Enthalpy at 298.15 K (Hartree): -424.170758
Free energy at 298.15 K (Hartree): -424.217336
Heat capacity at 298.15 K (cal/mol K): 34.947
Atomization energy at 0 K (kcal/mol): -1958.8032289861
Atomization energy at 298.15 K (kcal/mol): -1971.386666963
Atomization enthalpy at 298.15 K (kcal/mol): -1983.241566991
Atomization free energy at 298.15 K (kcal/mol): -1818.476528861