Molecule SMILES: CC1(O)CC2(C)COC12
Rotational constants A, B, C (GHz): 2.48505, 1.56562, 1.21119
Dipole moment mu (Debye): 2.198
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1122.3557
Zero-point vibrational energy (Hartree): 0.180443
Internal energy at 0 K (Hartree): -424.199819
Internal energy at 298.15 K (Hartree): -424.190543
Enthalpy at 298.15 K (Hartree): -424.189599
Free energy at 298.15 K (Hartree): -424.233282
Heat capacity at 298.15 K (cal/mol K): 35.884
Atomization energy at 0 K (kcal/mol): -1970.3663373291
Atomization energy at 298.15 K (kcal/mol): -1983.2095640321
Atomization enthalpy at 298.15 K (kcal/mol): -1995.06446406
Atomization free energy at 298.15 K (kcal/mol): -1828.482787375