Molecule SMILES: CNc1c(=O)occn1
Rotational constants A, B, C (GHz): 2.81351, 1.56372, 1.01143
Dipole moment mu (Debye): 2.0077
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1114.229
Zero-point vibrational energy (Hartree): 0.113596
Internal energy at 0 K (Hartree): -454.000508
Internal energy at 298.15 K (Hartree): -453.992353
Enthalpy at 298.15 K (Hartree): -453.991408
Free energy at 298.15 K (Hartree): -454.034011
Heat capacity at 298.15 K (cal/mol K): 29.217
Atomization energy at 0 K (kcal/mol): -1548.77378817
Atomization energy at 298.15 K (kcal/mol): -1556.98788098
Atomization enthalpy at 298.15 K (kcal/mol): -1565.284177469
Atomization free energy at 298.15 K (kcal/mol): -1446.412010054