Molecule SMILES: Cn1c(cnn1)OC=O
Rotational constants A, B, C (GHz): 3.498, 1.15566, 0.89187
Dipole moment mu (Debye): 1.8491
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1211.3457
Zero-point vibrational energy (Hartree): 0.100534
Internal energy at 0 K (Hartree): -470.0124
Internal energy at 298.15 K (Hartree): -470.004149
Enthalpy at 298.15 K (Hartree): -470.003204
Free energy at 298.15 K (Hartree): -470.046561
Heat capacity at 298.15 K (cal/mol K): 27.916
Atomization energy at 0 K (kcal/mol): -1407.631953854
Atomization energy at 298.15 K (kcal/mol): -1414.896625547
Atomization enthalpy at 298.15 K (kcal/mol): -1422.599926031
Atomization free energy at 298.15 K (kcal/mol): -1312.060450627