Molecule SMILES: CC12C3OC1C(CO)C23
Rotational constants A, B, C (GHz): 2.78528, 1.33218, 1.14028
Dipole moment mu (Debye): 3.1835
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1147.5542
Zero-point vibrational energy (Hartree): 0.158453
Internal energy at 0 K (Hartree): -422.950976
Internal energy at 298.15 K (Hartree): -422.94254
Enthalpy at 298.15 K (Hartree): -422.941596
Free energy at 298.15 K (Hartree): -422.984
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -1814.5577351561
Atomization energy at 298.15 K (kcal/mol): -1826.150963931
Atomization enthalpy at 298.15 K (kcal/mol): -1836.819871949
Atomization free energy at 298.15 K (kcal/mol): -1685.769670523