Molecule SMILES: N=C1OCC2C=CCC12
Rotational constants A, B, C (GHz): 2.5978, 1.87098, 1.28795
Dipole moment mu (Debye): 2.8935
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 996.5881
Zero-point vibrational energy (Hartree): 0.1511
Internal energy at 0 K (Hartree): -401.985899
Internal energy at 298.15 K (Hartree): -401.978831
Enthalpy at 298.15 K (Hartree): -401.977887
Free energy at 298.15 K (Hartree): -402.017608
Heat capacity at 298.15 K (cal/mol K): 28.002
Atomization energy at 0 K (kcal/mol): -1824.543913382
Atomization energy at 298.15 K (kcal/mol): -1836.107021725
Atomization enthalpy at 298.15 K (kcal/mol): -1846.182933738
Atomization free energy at 298.15 K (kcal/mol): -1701.564072053