Molecule SMILES: CC(O)(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.80108, 1.7093, 1.44391
Dipole moment mu (Debye): 1.3771
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 960.2911
Zero-point vibrational energy (Hartree): 0.150788
Internal energy at 0 K (Hartree): -384.934519
Internal energy at 298.15 K (Hartree): -384.925574
Enthalpy at 298.15 K (Hartree): -384.92463
Free energy at 298.15 K (Hartree): -384.968117
Heat capacity at 298.15 K (cal/mol K): 32.708
Atomization energy at 0 K (kcal/mol): -1708.0788704911
Atomization energy at 298.15 K (kcal/mol): -1718.463516932
Atomization enthalpy at 298.15 K (kcal/mol): -1728.540056454
Atomization free energy at 298.15 K (kcal/mol): -1588.778114429