Molecule SMILES: C1C(CN1CCO)C#N
Rotational constants A, B, C (GHz): 4.14976, 0.79975, 0.72496
Dipole moment mu (Debye): 5.2005
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1548.8652
Zero-point vibrational energy (Hartree): 0.159235
Internal energy at 0 K (Hartree): -419.18731
Internal energy at 298.15 K (Hartree): -419.178006
Enthalpy at 298.15 K (Hartree): -419.177062
Free energy at 298.15 K (Hartree): -419.222136
Heat capacity at 298.15 K (cal/mol K): 33.388
Atomization energy at 0 K (kcal/mol): -1801.9843373231
Atomization energy at 298.15 K (kcal/mol): -1813.032260777
Atomization enthalpy at 298.15 K (kcal/mol): -1823.701168795
Atomization free energy at 298.15 K (kcal/mol): -1673.966853742