Molecule SMILES: CC1OC2(C)CCOC12
Rotational constants A, B, C (GHz): 2.26076, 1.80989, 1.30737
Dipole moment mu (Debye): 0.9266
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1076.2714
Zero-point vibrational energy (Hartree): 0.182658
Internal energy at 0 K (Hartree): -424.231505
Internal energy at 298.15 K (Hartree): -424.222897
Enthalpy at 298.15 K (Hartree): -424.221953
Free energy at 298.15 K (Hartree): -424.264234
Heat capacity at 298.15 K (cal/mol K): 33.511
Atomization energy at 0 K (kcal/mol): -1990.2495875031
Atomization energy at 298.15 K (kcal/mol): -2003.511990218
Atomization enthalpy at 298.15 K (kcal/mol): -2015.366890246
Atomization free energy at 298.15 K (kcal/mol): -1847.9054459431