Molecule SMILES: CC1CC2C(CO)OC12
Rotational constants A, B, C (GHz): 2.79855, 1.18992, 1.0977
Dipole moment mu (Debye): 2.5665
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1229.4854
Zero-point vibrational energy (Hartree): 0.182758
Internal energy at 0 K (Hartree): -424.190525
Internal energy at 298.15 K (Hartree): -424.181669
Enthalpy at 298.15 K (Hartree): -424.180724
Free energy at 298.15 K (Hartree): -424.224388
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -1964.5342686831
Atomization energy at 298.15 K (kcal/mol): -1977.6410491661
Atomization enthalpy at 298.15 K (kcal/mol): -1989.495321685
Atomization free energy at 298.15 K (kcal/mol): -1822.901722329