Molecule SMILES: C1CC=C(COC1)C#N
Rotational constants A, B, C (GHz): 3.21748, 1.16728, 0.90509
Dipole moment mu (Debye): 5.0932
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1265.8602
Zero-point vibrational energy (Hartree): 0.149503
Internal energy at 0 K (Hartree): -401.96801
Internal energy at 298.15 K (Hartree): -401.959828
Enthalpy at 298.15 K (Hartree): -401.958884
Free energy at 298.15 K (Hartree): -402.001273
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1813.318404881
Atomization energy at 298.15 K (kcal/mol): -1824.1824681981
Atomization enthalpy at 298.15 K (kcal/mol): -1834.258380211
Atomization free energy at 298.15 K (kcal/mol): -1691.3137125381