Molecule SMILES: CC1(CO)CC2OCC12
Rotational constants A, B, C (GHz): 3.39134, 1.16412, 1.07684
Dipole moment mu (Debye): 2.8855
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1203.9363
Zero-point vibrational energy (Hartree): 0.181851
Internal energy at 0 K (Hartree): -424.184943
Internal energy at 298.15 K (Hartree): -424.175917
Enthalpy at 298.15 K (Hartree): -424.174973
Free energy at 298.15 K (Hartree): -424.218711
Heat capacity at 298.15 K (cal/mol K): 34.371
Atomization energy at 0 K (kcal/mol): -1961.031513445
Atomization energy at 298.15 K (kcal/mol): -1974.0316173981
Atomization enthalpy at 298.15 K (kcal/mol): -1985.8865174261
Atomization free energy at 298.15 K (kcal/mol): -1819.339353736