Molecule SMILES: CC1OCC(C)=C1C#N
Rotational constants A, B, C (GHz): 1.97661, 1.71422, 0.97886
Dipole moment mu (Debye): 3.3978
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1207.8807
Zero-point vibrational energy (Hartree): 0.146646
Internal energy at 0 K (Hartree): -401.986311
Internal energy at 298.15 K (Hartree): -401.977057
Enthalpy at 298.15 K (Hartree): -401.976112
Free energy at 298.15 K (Hartree): -402.020636
Heat capacity at 298.15 K (cal/mol K): 33.031
Atomization energy at 0 K (kcal/mol): -1824.8024470901
Atomization energy at 298.15 K (kcal/mol): -1834.993820759
Atomization enthalpy at 298.15 K (kcal/mol): -1845.069105263
Atomization free energy at 298.15 K (kcal/mol): -1703.4641693051