Molecule SMILES: CC1=CC(CC1O)C#N
Rotational constants A, B, C (GHz): 3.0939, 1.0997, 0.88246
Dipole moment mu (Debye): 4.9102
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1310.2738
Zero-point vibrational energy (Hartree): 0.147334
Internal energy at 0 K (Hartree): -401.979037
Internal energy at 298.15 K (Hartree): -401.969926
Enthalpy at 298.15 K (Hartree): -401.968982
Free energy at 298.15 K (Hartree): -402.013214
Heat capacity at 298.15 K (cal/mol K): 33.224
Atomization energy at 0 K (kcal/mol): -1820.2379466241
Atomization energy at 298.15 K (kcal/mol): -1830.5190540801
Atomization enthalpy at 298.15 K (kcal/mol): -1840.594966093
Atomization free energy at 298.15 K (kcal/mol): -1698.8067975071