Molecule SMILES: C1CC2N=COCC2=C1
Rotational constants A, B, C (GHz): 3.33242, 1.5454, 1.13795
Dipole moment mu (Debye): 2.114
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1064.2255
Zero-point vibrational energy (Hartree): 0.151116
Internal energy at 0 K (Hartree): -401.974159
Internal energy at 298.15 K (Hartree): -401.967021
Enthalpy at 298.15 K (Hartree): -401.966077
Free energy at 298.15 K (Hartree): -402.005904
Heat capacity at 298.15 K (cal/mol K): 27.94
Atomization energy at 0 K (kcal/mol): -1817.176957722
Atomization energy at 298.15 K (kcal/mol): -1828.696140435
Atomization enthalpy at 298.15 K (kcal/mol): -1838.772052448
Atomization free energy at 298.15 K (kcal/mol): -1694.219706717