Molecule SMILES: CC1OCC=C1CC#N
Rotational constants A, B, C (GHz): 3.03375, 1.1671, 0.94414
Dipole moment mu (Debye): 3.627
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1249.1004
Zero-point vibrational energy (Hartree): 0.147164
Internal energy at 0 K (Hartree): -401.971102
Internal energy at 298.15 K (Hartree): -401.962154
Enthalpy at 298.15 K (Hartree): -401.96121
Free energy at 298.15 K (Hartree): -402.005693
Heat capacity at 298.15 K (cal/mol K): 32.087
Atomization energy at 0 K (kcal/mol): -1815.258662709
Atomization energy at 298.15 K (kcal/mol): -1825.642054132
Atomization enthalpy at 298.15 K (kcal/mol): -1835.717966145
Atomization free energy at 298.15 K (kcal/mol): -1694.087302318