Molecule SMILES: CCC1C2C3C1C2C3=O
Rotational constants A, B, C (GHz): 5.52148, 0.93518, 0.9236
Dipole moment mu (Debye): 3.4653
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1325.8526
Zero-point vibrational energy (Hartree): 0.159199
Internal energy at 0 K (Hartree): -385.838548
Internal energy at 298.15 K (Hartree): -385.830596
Enthalpy at 298.15 K (Hartree): -385.829652
Free energy at 298.15 K (Hartree): -385.871332
Heat capacity at 298.15 K (cal/mol K): 30.593
Atomization energy at 0 K (kcal/mol): -1880.6840060671
Atomization energy at 298.15 K (kcal/mol): -1892.5815767071
Atomization enthalpy at 298.15 K (kcal/mol): -1903.250484725
Atomization free energy at 298.15 K (kcal/mol): -1752.0013629461