Molecule SMILES: CC1(OC2CNC12)C#N
Rotational constants A, B, C (GHz): 3.34222, 1.33004, 1.21602
Dipole moment mu (Debye): 4.6264
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1065.8851
Zero-point vibrational energy (Hartree): 0.136
Internal energy at 0 K (Hartree): -417.971166
Internal energy at 298.15 K (Hartree): -417.963079
Enthalpy at 298.15 K (Hartree): -417.962135
Free energy at 298.15 K (Hartree): -418.003679
Heat capacity at 298.15 K (cal/mol K): 30.716
Atomization energy at 0 K (kcal/mol): -1666.694651941
Atomization energy at 298.15 K (kcal/mol): -1676.72914836
Atomization enthalpy at 298.15 K (kcal/mol): -1686.212064368
Atomization free energy at 298.15 K (kcal/mol): -1550.596701815