Molecule SMILES: CC(C#N)C1OCC=C1
Rotational constants A, B, C (GHz): 3.0696, 1.20698, 0.91478
Dipole moment mu (Debye): 3.6077
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1258.1852
Zero-point vibrational energy (Hartree): 0.147548
Internal energy at 0 K (Hartree): -401.970158
Internal energy at 298.15 K (Hartree): -401.961417
Enthalpy at 298.15 K (Hartree): -401.960473
Free energy at 298.15 K (Hartree): -402.004084
Heat capacity at 298.15 K (cal/mol K): 31.809
Atomization energy at 0 K (kcal/mol): -1814.6662942131
Atomization energy at 298.15 K (kcal/mol): -1825.179579999
Atomization enthalpy at 298.15 K (kcal/mol): -1835.255492012
Atomization free energy at 298.15 K (kcal/mol): -1693.077640337