Molecule SMILES: OC12CC1(C#N)C1NC21
Rotational constants A, B, C (GHz): 2.478, 1.67711, 1.36204
Dipole moment mu (Debye): 5.485
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 969.4721
Zero-point vibrational energy (Hartree): 0.113375
Internal energy at 0 K (Hartree): -416.753122
Internal energy at 298.15 K (Hartree): -416.74571
Enthalpy at 298.15 K (Hartree): -416.744766
Free energy at 298.15 K (Hartree): -416.784922
Heat capacity at 298.15 K (cal/mol K): 28.848
Atomization energy at 0 K (kcal/mol): -1530.2126994591
Atomization energy at 298.15 K (kcal/mol): -1538.893658965
Atomization enthalpy at 298.15 K (kcal/mol): -1547.190582963
Atomization free energy at 298.15 K (kcal/mol): -1427.038297188