Molecule SMILES: CNC1(CCC1O)C#N
Rotational constants A, B, C (GHz): 2.03622, 1.54809, 1.1689
Dipole moment mu (Debye): 4.5901
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1148.4636
Zero-point vibrational energy (Hartree): 0.158334
Internal energy at 0 K (Hartree): -419.191448
Internal energy at 298.15 K (Hartree): -419.181768
Enthalpy at 298.15 K (Hartree): -419.180824
Free energy at 298.15 K (Hartree): -419.225804
Heat capacity at 298.15 K (cal/mol K): 35.309
Atomization energy at 0 K (kcal/mol): -1804.580969565
Atomization energy at 298.15 K (kcal/mol): -1815.392949635
Atomization enthalpy at 298.15 K (kcal/mol): -1826.061857653
Atomization free energy at 298.15 K (kcal/mol): -1676.268556754