Molecule SMILES: CC1(CO)C2CCOC12
Rotational constants A, B, C (GHz): 2.96092, 1.21392, 1.11648
Dipole moment mu (Debye): 2.4896
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1203.9262
Zero-point vibrational energy (Hartree): 0.182496
Internal energy at 0 K (Hartree): -424.208002
Internal energy at 298.15 K (Hartree): -424.198884
Enthalpy at 298.15 K (Hartree): -424.19794
Free energy at 298.15 K (Hartree): -424.241657
Heat capacity at 298.15 K (cal/mol K): 34.538
Atomization energy at 0 K (kcal/mol): -1975.5012434761
Atomization energy at 298.15 K (kcal/mol): -1988.4436166011
Atomization enthalpy at 298.15 K (kcal/mol): -2000.298516629
Atomization free energy at 298.15 K (kcal/mol): -1833.73817525