Molecule SMILES: CC1OCC2(NC12)C#N
Rotational constants A, B, C (GHz): 4.0571, 1.16803, 1.03362
Dipole moment mu (Debye): 2.7583
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1161.4236
Zero-point vibrational energy (Hartree): 0.136954
Internal energy at 0 K (Hartree): -418.001713
Internal energy at 298.15 K (Hartree): -417.993684
Enthalpy at 298.15 K (Hartree): -417.99274
Free energy at 298.15 K (Hartree): -418.034225
Heat capacity at 298.15 K (cal/mol K): 30.305
Atomization energy at 0 K (kcal/mol): -1685.863169364
Atomization energy at 298.15 K (kcal/mol): -1695.934061305
Atomization enthalpy at 298.15 K (kcal/mol): -1705.416977313
Atomization free energy at 298.15 K (kcal/mol): -1569.7645917291