Molecule SMILES: CNC1(CC1(C)O)C#N
Rotational constants A, B, C (GHz): 2.04346, 1.55905, 1.05135
Dipole moment mu (Debye): 6.0436
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1201.1143
Zero-point vibrational energy (Hartree): 0.156384
Internal energy at 0 K (Hartree): -419.189079
Internal energy at 298.15 K (Hartree): -419.178827
Enthalpy at 298.15 K (Hartree): -419.177883
Free energy at 298.15 K (Hartree): -419.223877
Heat capacity at 298.15 K (cal/mol K): 37.516
Atomization energy at 0 K (kcal/mol): -1803.094400744
Atomization energy at 298.15 K (kcal/mol): -1813.5474456661
Atomization enthalpy at 298.15 K (kcal/mol): -1824.216353684
Atomization free energy at 298.15 K (kcal/mol): -1675.0593469111