Molecule SMILES: N=C1OC2C=CCC2=C1
Rotational constants A, B, C (GHz): 4.32054, 1.35529, 1.10161
Dipole moment mu (Debye): 3.9617
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1067.289
Zero-point vibrational energy (Hartree): 0.126991
Internal energy at 0 K (Hartree): -400.77344
Internal energy at 298.15 K (Hartree): -400.766739
Enthalpy at 298.15 K (Hartree): -400.765794
Free energy at 298.15 K (Hartree): -400.804512
Heat capacity at 298.15 K (cal/mol K): 26.846
Atomization energy at 0 K (kcal/mol): -1691.566598665
Atomization energy at 298.15 K (kcal/mol): -1701.582897323
Atomization enthalpy at 298.15 K (kcal/mol): -1710.472189817
Atomization free energy at 298.15 K (kcal/mol): -1581.557995875