Molecule SMILES: CCn1c(cnn1)C=O
Rotational constants A, B, C (GHz): 2.13488, 1.60463, 0.98388
Dipole moment mu (Debye): 4.0419
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1172.6453
Zero-point vibrational energy (Hartree): 0.124686
Internal energy at 0 K (Hartree): -434.07877
Internal energy at 298.15 K (Hartree): -434.070458
Enthalpy at 298.15 K (Hartree): -434.069514
Free energy at 298.15 K (Hartree): -434.112398
Heat capacity at 298.15 K (cal/mol K): 29.331
Atomization energy at 0 K (kcal/mol): -1585.612959033
Atomization energy at 298.15 K (kcal/mol): -1594.617085674
Atomization enthalpy at 298.15 K (kcal/mol): -1603.507005677
Atomization free energy at 298.15 K (kcal/mol): -1476.592055409