Molecule SMILES: CC1OCC2(C)CC2O1
Rotational constants A, B, C (GHz): 3.32433, 1.29378, 1.11123
Dipole moment mu (Debye): 1.6261
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1189.2572
Zero-point vibrational energy (Hartree): 0.182234
Internal energy at 0 K (Hartree): -424.225182
Internal energy at 298.15 K (Hartree): -424.216459
Enthalpy at 298.15 K (Hartree): -424.215515
Free energy at 298.15 K (Hartree): -424.258035
Heat capacity at 298.15 K (cal/mol K): 34.12
Atomization energy at 0 K (kcal/mol): -1986.2818480961
Atomization energy at 298.15 K (kcal/mol): -1999.472087276
Atomization enthalpy at 298.15 K (kcal/mol): -2011.326987304
Atomization free energy at 298.15 K (kcal/mol): -1844.015517652