Molecule SMILES: CC1(O)COCC2CC12
Rotational constants A, B, C (GHz): 2.36489, 1.68387, 1.30032
Dipole moment mu (Debye): 1.9465
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1072.4951
Zero-point vibrational energy (Hartree): 0.18347
Internal energy at 0 K (Hartree): -424.220626
Internal energy at 298.15 K (Hartree): -424.212221
Enthalpy at 298.15 K (Hartree): -424.211277
Free energy at 298.15 K (Hartree): -424.252948
Heat capacity at 298.15 K (cal/mol K): 33.972
Atomization energy at 0 K (kcal/mol): -1983.422917092
Atomization energy at 298.15 K (kcal/mol): -1996.812704134
Atomization enthalpy at 298.15 K (kcal/mol): -2008.667604162
Atomization free energy at 298.15 K (kcal/mol): -1840.823379369