Molecule SMILES: CC1CC2(COC2C)O1
Rotational constants A, B, C (GHz): 3.02606, 1.19452, 1.01907
Dipole moment mu (Debye): 2.4406
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1265.6491
Zero-point vibrational energy (Hartree): 0.180997
Internal energy at 0 K (Hartree): -424.203116
Internal energy at 298.15 K (Hartree): -424.193929
Enthalpy at 298.15 K (Hartree): -424.192984
Free energy at 298.15 K (Hartree): -424.237424
Heat capacity at 298.15 K (cal/mol K): 34.405
Atomization energy at 0 K (kcal/mol): -1972.4352345021
Atomization energy at 298.15 K (kcal/mol): -1985.3343095061
Atomization enthalpy at 298.15 K (kcal/mol): -1997.1885820251
Atomization free energy at 298.15 K (kcal/mol): -1831.081929653