Molecule SMILES: CC1(CC#N)OCC=C1
Rotational constants A, B, C (GHz): 3.29126, 1.15329, 1.07801
Dipole moment mu (Debye): 5.3399
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1181.3994
Zero-point vibrational energy (Hartree): 0.146684
Internal energy at 0 K (Hartree): -401.9724
Internal energy at 298.15 K (Hartree): -401.963593
Enthalpy at 298.15 K (Hartree): -401.962649
Free energy at 298.15 K (Hartree): -402.006238
Heat capacity at 298.15 K (cal/mol K): 32.495
Atomization energy at 0 K (kcal/mol): -1816.073169391
Atomization energy at 298.15 K (kcal/mol): -1826.545039583
Atomization enthalpy at 298.15 K (kcal/mol): -1836.620951596
Atomization free energy at 298.15 K (kcal/mol): -1694.429294723