Molecule SMILES: C1COCC(=C1)C#N
Rotational constants A, B, C (GHz): 4.82576, 1.4617, 1.16724
Dipole moment mu (Debye): 4.176
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 978.5654
Zero-point vibrational energy (Hartree): 0.120731
Internal energy at 0 K (Hartree): -362.685782
Internal energy at 298.15 K (Hartree): -362.678799
Enthalpy at 298.15 K (Hartree): -362.677854
Free energy at 298.15 K (Hartree): -362.717093
Heat capacity at 298.15 K (cal/mol K): 25.866
Atomization energy at 0 K (kcal/mol): -1540.408465691
Atomization energy at 298.15 K (kcal/mol): -1549.3586265581
Atomization enthalpy at 298.15 K (kcal/mol): -1557.655550556
Atomization free energy at 298.15 K (kcal/mol): -1439.676955957