Molecule SMILES: CC1COC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.41831, 1.01013, 0.88051
Dipole moment mu (Debye): 5.0201
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1316.8838
Zero-point vibrational energy (Hartree): 0.148125
Internal energy at 0 K (Hartree): -401.964012
Internal energy at 298.15 K (Hartree): -401.955581
Enthalpy at 298.15 K (Hartree): -401.954637
Free energy at 298.15 K (Hartree): -401.997271
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1810.8096238991
Atomization energy at 298.15 K (kcal/mol): -1821.517437475
Atomization enthalpy at 298.15 K (kcal/mol): -1831.593349488
Atomization free energy at 298.15 K (kcal/mol): -1688.80242152