Molecule SMILES: CCC1(O)CC1(O)C=O
Rotational constants A, B, C (GHz): 3.18903, 1.07286, 0.94731
Dipole moment mu (Debye): 3.3722
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1299.0532
Zero-point vibrational energy (Hartree): 0.155443
Internal energy at 0 K (Hartree): -460.160521
Internal energy at 298.15 K (Hartree): -460.150566
Enthalpy at 298.15 K (Hartree): -460.149622
Free energy at 298.15 K (Hartree): -460.195138
Heat capacity at 298.15 K (cal/mol K): 36.893
Atomization energy at 0 K (kcal/mol): -1809.3732557981
Atomization energy at 298.15 K (kcal/mol): -1820.0126708931
Atomization enthalpy at 298.15 K (kcal/mol): -1830.6815789111
Atomization free energy at 298.15 K (kcal/mol): -1681.32878933