Molecule SMILES: CC12COC1C2CO
Rotational constants A, B, C (GHz): 3.43428, 1.56227, 1.29642
Dipole moment mu (Debye): 2.2111
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 997.9139
Zero-point vibrational energy (Hartree): 0.152994
Internal energy at 0 K (Hartree): -384.88926
Internal energy at 298.15 K (Hartree): -384.88102
Enthalpy at 298.15 K (Hartree): -384.880076
Free energy at 298.15 K (Hartree): -384.922133
Heat capacity at 298.15 K (cal/mol K): 30.399
Atomization energy at 0 K (kcal/mol): -1679.67844066
Atomization energy at 298.15 K (kcal/mol): -1690.505480946
Atomization enthalpy at 298.15 K (kcal/mol): -1700.582020468
Atomization free energy at 298.15 K (kcal/mol): -1559.922740573