Molecule SMILES: CC1OC1(C)CC#N
Rotational constants A, B, C (GHz): 5.03877, 1.18583, 1.10794
Dipole moment mu (Debye): 5.0124
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2775
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1103.9676
Zero-point vibrational energy (Hartree): 0.139813
Internal energy at 0 K (Hartree): -363.870074
Internal energy at 298.15 K (Hartree): -363.861176
Enthalpy at 298.15 K (Hartree): -363.860232
Free energy at 298.15 K (Hartree): -363.903684
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1655.710734405
Atomization energy at 298.15 K (kcal/mol): -1665.236321025
Atomization enthalpy at 298.15 K (kcal/mol): -1674.719864542
Atomization free energy at 298.15 K (kcal/mol): -1543.05090609