Molecule SMILES: C1CC(C1)C2(COC2)O
Rotational constants A, B, C (GHz): 3.24451, 1.07905, 1.07503
Dipole moment mu (Debye): 0.8233
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1255.6657
Zero-point vibrational energy (Hartree): 0.182397
Internal energy at 0 K (Hartree): -424.189768
Internal energy at 298.15 K (Hartree): -424.180902
Enthalpy at 298.15 K (Hartree): -424.179958
Free energy at 298.15 K (Hartree): -424.223625
Heat capacity at 298.15 K (cal/mol K): 33.639
Atomization energy at 0 K (kcal/mol): -1964.0592443701
Atomization energy at 298.15 K (kcal/mol): -1977.159749763
Atomization enthalpy at 298.15 K (kcal/mol): -1989.014649791
Atomization free energy at 298.15 K (kcal/mol): -1822.422932962