Molecule SMILES: CC1(O)CC2OC12CO
Rotational constants A, B, C (GHz): 2.13352, 1.72224, 1.31247
Dipole moment mu (Debye): 3.1165
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1055.1329
Zero-point vibrational energy (Hartree): 0.156967
Internal energy at 0 K (Hartree): -460.119658
Internal energy at 298.15 K (Hartree): -460.11052
Enthalpy at 298.15 K (Hartree): -460.109576
Free energy at 298.15 K (Hartree): -460.153125
Heat capacity at 298.15 K (cal/mol K): 35.003
Atomization energy at 0 K (kcal/mol): -1783.7313555311
Atomization energy at 298.15 K (kcal/mol): -1794.8834454791
Atomization enthalpy at 298.15 K (kcal/mol): -1805.5523534971
Atomization free energy at 298.15 K (kcal/mol): -1654.965253713