Molecule SMILES: Cn1c(cnn1)CC=O
Rotational constants A, B, C (GHz): 3.13429, 1.25958, 0.99391
Dipole moment mu (Debye): 3.4194
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1160.3701
Zero-point vibrational energy (Hartree): 0.124181
Internal energy at 0 K (Hartree): -434.075274
Internal energy at 298.15 K (Hartree): -434.066706
Enthalpy at 298.15 K (Hartree): -434.065762
Free energy at 298.15 K (Hartree): -434.109646
Heat capacity at 298.15 K (cal/mol K): 29.564
Atomization energy at 0 K (kcal/mol): -1583.419187569
Atomization energy at 298.15 K (kcal/mol): -1592.262671906
Atomization enthalpy at 298.15 K (kcal/mol): -1601.152591909
Atomization free energy at 298.15 K (kcal/mol): -1474.865150641