Molecule SMILES: CCC1(CC1C=O)C=O
Rotational constants A, B, C (GHz): 2.50757, 1.04277, 0.91023
Dipole moment mu (Debye): 2.9792
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1357.0215
Zero-point vibrational energy (Hartree): 0.156416
Internal energy at 0 K (Hartree): -423.041208
Internal energy at 298.15 K (Hartree): -423.031534
Enthalpy at 298.15 K (Hartree): -423.03059
Free energy at 298.15 K (Hartree): -423.076106
Heat capacity at 298.15 K (cal/mol K): 34.7
Atomization energy at 0 K (kcal/mol): -1871.1791272441
Atomization energy at 298.15 K (kcal/mol): -1881.9954998771
Atomization enthalpy at 298.15 K (kcal/mol): -1892.6644078951
Atomization free energy at 298.15 K (kcal/mol): -1743.5670144771