Molecule SMILES: CC1(O)C2CCOC12C
Rotational constants A, B, C (GHz): 2.32928, 1.62008, 1.29909
Dipole moment mu (Debye): 2.3071
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1095.9566
Zero-point vibrational energy (Hartree): 0.181098
Internal energy at 0 K (Hartree): -424.220154
Internal energy at 298.15 K (Hartree): -424.210801
Enthalpy at 298.15 K (Hartree): -424.209856
Free energy at 298.15 K (Hartree): -424.253465
Heat capacity at 298.15 K (cal/mol K): 36.006
Atomization energy at 0 K (kcal/mol): -1983.1267328441
Atomization energy at 298.15 K (kcal/mol): -1995.9216413541
Atomization enthalpy at 298.15 K (kcal/mol): -2007.775913873
Atomization free energy at 298.15 K (kcal/mol): -1841.1478015221