Molecule SMILES: CCC1(O)CC1C=O
Rotational constants A, B, C (GHz): 3.54295, 1.24473, 1.10571
Dipole moment mu (Debye): 4.2804
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1130.4782
Zero-point vibrational energy (Hartree): 0.151006
Internal energy at 0 K (Hartree): -384.938551
Internal energy at 298.15 K (Hartree): -384.92957
Enthalpy at 298.15 K (Hartree): -384.928626
Free energy at 298.15 K (Hartree): -384.972103
Heat capacity at 298.15 K (cal/mol K): 32.677
Atomization energy at 0 K (kcal/mol): -1710.6089867791
Atomization energy at 298.15 K (kcal/mol): -1720.971042896
Atomization enthalpy at 298.15 K (kcal/mol): -1731.047582418
Atomization free energy at 298.15 K (kcal/mol): -1591.279365303