Molecule SMILES: CN1CC(O)C1C#N
Rotational constants A, B, C (GHz): 2.55918, 2.07977, 1.27485
Dipole moment mu (Debye): 4.4873
Isotropic polarizability alpha (Bohr^3): 66.18
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 950.6158
Zero-point vibrational energy (Hartree): 0.129961
Internal energy at 0 K (Hartree): -379.901045
Internal energy at 298.15 K (Hartree): -379.892904
Enthalpy at 298.15 K (Hartree): -379.89196
Free energy at 298.15 K (Hartree): -379.93369
Heat capacity at 298.15 K (cal/mol K): 29.333
Atomization energy at 0 K (kcal/mol): -1526.5411443
Atomization energy at 298.15 K (kcal/mol): -1535.65257498
Atomization enthalpy at 298.15 K (kcal/mol): -1544.543122492
Atomization free energy at 298.15 K (kcal/mol): -1419.653143767