Molecule SMILES: CC(O)C12CC(C1)OC2
Rotational constants A, B, C (GHz): 3.04142, 1.25938, 1.21162
Dipole moment mu (Debye): 2.9103
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 1146.9529
Zero-point vibrational energy (Hartree): 0.182826
Internal energy at 0 K (Hartree): -424.202887
Internal energy at 298.15 K (Hartree): -424.194319
Enthalpy at 298.15 K (Hartree): -424.193375
Free energy at 298.15 K (Hartree): -424.235975
Heat capacity at 298.15 K (cal/mol K): 33.76
Atomization energy at 0 K (kcal/mol): -1972.291534941
Atomization energy at 298.15 K (kcal/mol): -1985.5790380161
Atomization enthalpy at 298.15 K (kcal/mol): -1997.433938044
Atomization free energy at 298.15 K (kcal/mol): -1830.172669112