Molecule SMILES: OC1CCCC1OC=N
Rotational constants A, B, C (GHz): 2.85578, 1.18042, 0.96051
Dipole moment mu (Debye): 2.6146
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1279.513
Zero-point vibrational energy (Hartree): 0.171781
Internal energy at 0 K (Hartree): -440.296116
Internal energy at 298.15 K (Hartree): -440.28708
Enthalpy at 298.15 K (Hartree): -440.286136
Free energy at 298.15 K (Hartree): -440.33091
Heat capacity at 298.15 K (cal/mol K): 33.377
Atomization energy at 0 K (kcal/mol): -1882.1894001581
Atomization energy at 298.15 K (kcal/mol): -1894.2940487681
Atomization enthalpy at 298.15 K (kcal/mol): -1905.555952791
Atomization free energy at 298.15 K (kcal/mol): -1747.5184386501