Molecule SMILES: CNC1CC1(O)C#N
Rotational constants A, B, C (GHz): 4.53482, 1.22118, 1.13891
Dipole moment mu (Debye): 4.377
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1080.0237
Zero-point vibrational energy (Hartree): 0.129367
Internal energy at 0 K (Hartree): -379.897444
Internal energy at 298.15 K (Hartree): -379.888859
Enthalpy at 298.15 K (Hartree): -379.887915
Free energy at 298.15 K (Hartree): -379.930467
Heat capacity at 298.15 K (cal/mol K): 31.029
Atomization energy at 0 K (kcal/mol): -1524.281484391
Atomization energy at 298.15 K (kcal/mol): -1533.1143010751
Atomization enthalpy at 298.15 K (kcal/mol): -1542.004848587
Atomization free energy at 298.15 K (kcal/mol): -1417.63068226