Molecule SMILES: CCC12OC3C1C2C3=O
Rotational constants A, B, C (GHz): 3.58279, 1.23902, 1.17086
Dipole moment mu (Debye): 3.7481
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1112.3344
Zero-point vibrational energy (Hartree): 0.134656
Internal energy at 0 K (Hartree): -421.779734
Internal energy at 298.15 K (Hartree): -421.771856
Enthalpy at 298.15 K (Hartree): -421.770912
Free energy at 298.15 K (Hartree): -421.812377
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1707.4444588921
Atomization energy at 298.15 K (kcal/mol): -1717.610732201
Atomization enthalpy at 298.15 K (kcal/mol): -1727.093648209
Atomization free energy at 298.15 K (kcal/mol): -1591.7882751021