Molecule SMILES: CC(OC1CC1)C#N
Rotational constants A, B, C (GHz): 3.54378, 1.32414, 1.08561
Dipole moment mu (Debye): 3.3623
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2714
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1118.9956
Zero-point vibrational energy (Hartree): 0.140628
Internal energy at 0 K (Hartree): -363.852294
Internal energy at 298.15 K (Hartree): -363.84374
Enthalpy at 298.15 K (Hartree): -363.842796
Free energy at 298.15 K (Hartree): -363.88595
Heat capacity at 298.15 K (cal/mol K): 30.556
Atomization energy at 0 K (kcal/mol): -1644.553624385
Atomization energy at 298.15 K (kcal/mol): -1654.295074101
Atomization enthalpy at 298.15 K (kcal/mol): -1663.778617618
Atomization free energy at 298.15 K (kcal/mol): -1531.922661484