Molecule SMILES: CC1(C)OC(C=C1)C#N
Rotational constants A, B, C (GHz): 3.19317, 1.20046, 1.10602
Dipole moment mu (Debye): 4.4886
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1171.2776
Zero-point vibrational energy (Hartree): 0.146146
Internal energy at 0 K (Hartree): -401.971932
Internal energy at 298.15 K (Hartree): -401.963017
Enthalpy at 298.15 K (Hartree): -401.962072
Free energy at 298.15 K (Hartree): -402.005642
Heat capacity at 298.15 K (cal/mol K): 33.309
Atomization energy at 0 K (kcal/mol): -1815.779495179
Atomization energy at 298.15 K (kcal/mol): -1826.183594399
Atomization enthalpy at 298.15 K (kcal/mol): -1836.258878903
Atomization free energy at 298.15 K (kcal/mol): -1694.0552993591