Molecule SMILES: Cn1cnc(=O)c(n1)O
Rotational constants A, B, C (GHz): 3.33193, 1.48265, 1.03275
Dipole moment mu (Debye): 5.1
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1076.8807
Zero-point vibrational energy (Hartree): 0.1028
Internal energy at 0 K (Hartree): -470.043743
Internal energy at 298.15 K (Hartree): -470.036306
Enthalpy at 298.15 K (Hartree): -470.035362
Free energy at 298.15 K (Hartree): -470.075868
Heat capacity at 298.15 K (cal/mol K): 27.427
Atomization energy at 0 K (kcal/mol): -1427.299968441
Atomization energy at 298.15 K (kcal/mol): -1435.07543246
Atomization enthalpy at 298.15 K (kcal/mol): -1442.779360453
Atomization free energy at 298.15 K (kcal/mol): -1330.45085689