Molecule SMILES: CC1(CO)OC2CC12
Rotational constants A, B, C (GHz): 3.96717, 1.67264, 1.49897
Dipole moment mu (Debye): 2.3566
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 905.952
Zero-point vibrational energy (Hartree): 0.152905
Internal energy at 0 K (Hartree): -384.896855
Internal energy at 298.15 K (Hartree): -384.889057
Enthalpy at 298.15 K (Hartree): -384.888113
Free energy at 298.15 K (Hartree): -384.928529
Heat capacity at 298.15 K (cal/mol K): 30.279
Atomization energy at 0 K (kcal/mol): -1684.4443715151
Atomization energy at 298.15 K (kcal/mol): -1695.548770779
Atomization enthalpy at 298.15 K (kcal/mol): -1705.625310301
Atomization free energy at 298.15 K (kcal/mol): -1563.9362881371