Molecule SMILES: N=C1OCC2CCC=C12
Rotational constants A, B, C (GHz): 3.12696, 1.53157, 1.07581
Dipole moment mu (Debye): 3.3304
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1103.8705
Zero-point vibrational energy (Hartree): 0.150914
Internal energy at 0 K (Hartree): -401.979687
Internal energy at 298.15 K (Hartree): -401.972481
Enthalpy at 298.15 K (Hartree): -401.971537
Free energy at 298.15 K (Hartree): -402.011367
Heat capacity at 298.15 K (cal/mol K): 28.453
Atomization energy at 0 K (kcal/mol): -1820.645827474
Atomization energy at 298.15 K (kcal/mol): -1832.122339575
Atomization enthalpy at 298.15 K (kcal/mol): -1842.198251588
Atomization free energy at 298.15 K (kcal/mol): -1697.647788384