Molecule SMILES: C1CC(C1)OCC#N
Rotational constants A, B, C (GHz): 4.30865, 1.29902, 1.05215
Dipole moment mu (Debye): 3.1552
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1101.9704
Zero-point vibrational energy (Hartree): 0.142171
Internal energy at 0 K (Hartree): -363.852255
Internal energy at 298.15 K (Hartree): -363.844254
Enthalpy at 298.15 K (Hartree): -363.843309
Free energy at 298.15 K (Hartree): -363.885606
Heat capacity at 298.15 K (cal/mol K): 28.625
Atomization energy at 0 K (kcal/mol): -1644.529151534
Atomization energy at 298.15 K (kcal/mol): -1654.617613727
Atomization enthalpy at 298.15 K (kcal/mol): -1664.100529735
Atomization free energy at 298.15 K (kcal/mol): -1531.706798388