Molecule SMILES: CC1(CC1)OCC#N
Rotational constants A, B, C (GHz): 3.48844, 1.46911, 1.27663
Dipole moment mu (Debye): 3.3326
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1006.1896
Zero-point vibrational energy (Hartree): 0.140492
Internal energy at 0 K (Hartree): -363.850207
Internal energy at 298.15 K (Hartree): -363.841726
Enthalpy at 298.15 K (Hartree): -363.840782
Free energy at 298.15 K (Hartree): -363.884045
Heat capacity at 298.15 K (cal/mol K): 30.771
Atomization energy at 0 K (kcal/mol): -1643.2440131021
Atomization energy at 298.15 K (kcal/mol): -1653.031270975
Atomization enthalpy at 298.15 K (kcal/mol): -1662.514814492
Atomization free energy at 298.15 K (kcal/mol): -1530.7272568391