Molecule SMILES: CN1CC1C1OC1C#N
Rotational constants A, B, C (GHz): 2.60156, 1.40539, 1.12267
Dipole moment mu (Debye): 3.8354
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1114.332
Zero-point vibrational energy (Hartree): 0.134812
Internal energy at 0 K (Hartree): -417.949547
Internal energy at 298.15 K (Hartree): -417.94086
Enthalpy at 298.15 K (Hartree): -417.939916
Free energy at 298.15 K (Hartree): -417.983345
Heat capacity at 298.15 K (cal/mol K): 31.507
Atomization energy at 0 K (kcal/mol): -1653.12853487
Atomization energy at 298.15 K (kcal/mol): -1662.786525889
Atomization enthalpy at 298.15 K (kcal/mol): -1672.269441897
Atomization free energy at 298.15 K (kcal/mol): -1537.836933809