Molecule SMILES: N=C1CC=C2CCC2O1
Rotational constants A, B, C (GHz): 3.46724, 1.41364, 1.08163
Dipole moment mu (Debye): 3.3237
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1114.5747
Zero-point vibrational energy (Hartree): 0.149522
Internal energy at 0 K (Hartree): -401.952684
Internal energy at 298.15 K (Hartree): -401.945184
Enthalpy at 298.15 K (Hartree): -401.944239
Free energy at 298.15 K (Hartree): -401.984886
Heat capacity at 298.15 K (cal/mol K): 29.388
Atomization energy at 0 K (kcal/mol): -1803.701201947
Atomization energy at 298.15 K (kcal/mol): -1814.993226402
Atomization enthalpy at 298.15 K (kcal/mol): -1825.068510906
Atomization free energy at 298.15 K (kcal/mol): -1681.0307225551