Molecule SMILES: CCC1(O)CC(C1)C=O
Rotational constants A, B, C (GHz): 3.65976, 0.83968, 0.78705
Dipole moment mu (Debye): 3.444
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1520.5577
Zero-point vibrational energy (Hartree): 0.179905
Internal energy at 0 K (Hartree): -424.231623
Internal energy at 298.15 K (Hartree): -424.221682
Enthalpy at 298.15 K (Hartree): -424.220738
Free energy at 298.15 K (Hartree): -424.266793
Heat capacity at 298.15 K (cal/mol K): 36.701
Atomization energy at 0 K (kcal/mol): -1990.3236335651
Atomization energy at 298.15 K (kcal/mol): -2002.749566783
Atomization enthalpy at 298.15 K (kcal/mol): -2014.604466811
Atomization free energy at 298.15 K (kcal/mol): -1849.511241474