Molecule SMILES: C1CN=COCC#CC1
Rotational constants A, B, C (GHz): 2.55051, 1.66052, 1.10335
Dipole moment mu (Debye): 1.1608
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1096.9697
Zero-point vibrational energy (Hartree): 0.149068
Internal energy at 0 K (Hartree): -401.905772
Internal energy at 298.15 K (Hartree): -401.897672
Enthalpy at 298.15 K (Hartree): -401.896727
Free energy at 298.15 K (Hartree): -401.938252
Heat capacity at 298.15 K (cal/mol K): 30.851
Atomization energy at 0 K (kcal/mol): -1774.263499739
Atomization energy at 298.15 K (kcal/mol): -1785.179018794
Atomization enthalpy at 298.15 K (kcal/mol): -1795.254303298
Atomization free energy at 298.15 K (kcal/mol): -1651.767467849