Molecule SMILES: CC1N2CC1(O)C2C#N
Rotational constants A, B, C (GHz): 2.45538, 1.38405, 1.26292
Dipole moment mu (Debye): 4.6991
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1087.8243
Zero-point vibrational energy (Hartree): 0.135518
Internal energy at 0 K (Hartree): -417.941743
Internal energy at 298.15 K (Hartree): -417.933329
Enthalpy at 298.15 K (Hartree): -417.932384
Free energy at 298.15 K (Hartree): -417.974519
Heat capacity at 298.15 K (cal/mol K): 31.869
Atomization energy at 0 K (kcal/mol): -1648.231454634
Atomization energy at 298.15 K (kcal/mol): -1658.0607556101
Atomization enthalpy at 298.15 K (kcal/mol): -1667.543044109
Atomization free energy at 298.15 K (kcal/mol): -1532.298539375