Molecule SMILES: CC1OCC2CC2(C)O1
Rotational constants A, B, C (GHz): 2.59383, 1.54687, 1.1457
Dipole moment mu (Debye): 1.5986
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1152.8193
Zero-point vibrational energy (Hartree): 0.182231
Internal energy at 0 K (Hartree): -424.228345
Internal energy at 298.15 K (Hartree): -424.219654
Enthalpy at 298.15 K (Hartree): -424.218709
Free energy at 298.15 K (Hartree): -424.261167
Heat capacity at 298.15 K (cal/mol K): 34.12
Atomization energy at 0 K (kcal/mol): -1988.2666590631
Atomization energy at 298.15 K (kcal/mol): -2001.476978531
Atomization enthalpy at 298.15 K (kcal/mol): -2013.33125105
Atomization free energy at 298.15 K (kcal/mol): -1845.9808758401