Molecule SMILES: Cn1c(=O)cnc(n1)O
Rotational constants A, B, C (GHz): 3.27623, 1.47365, 1.02293
Dipole moment mu (Debye): 1.3938
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0841
HOMO-LUMO gap (Hartree): 0.1463
Electronic spatial extent r2 (Bohr^2): 1076.8702
Zero-point vibrational energy (Hartree): 0.101619
Internal energy at 0 K (Hartree): -470.037849
Internal energy at 298.15 K (Hartree): -470.030044
Enthalpy at 298.15 K (Hartree): -470.0291
Free energy at 298.15 K (Hartree): -470.070691
Heat capacity at 298.15 K (cal/mol K): 28.393
Atomization energy at 0 K (kcal/mol): -1423.601430395
Atomization energy at 298.15 K (kcal/mol): -1431.145971102
Atomization enthalpy at 298.15 K (kcal/mol): -1438.849899095
Atomization free energy at 298.15 K (kcal/mol): -1327.202242797