Molecule SMILES: OCC1CC(C1)OC=N
Rotational constants A, B, C (GHz): 5.93285, 0.64591, 0.6294
Dipole moment mu (Debye): 4.4692
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1778.7014
Zero-point vibrational energy (Hartree): 0.169827
Internal energy at 0 K (Hartree): -440.263039
Internal energy at 298.15 K (Hartree): -440.253297
Enthalpy at 298.15 K (Hartree): -440.252353
Free energy at 298.15 K (Hartree): -440.29926
Heat capacity at 298.15 K (cal/mol K): 34.574
Atomization energy at 0 K (kcal/mol): -1861.4332849651
Atomization energy at 298.15 K (kcal/mol): -1873.094912221
Atomization enthalpy at 298.15 K (kcal/mol): -1884.3568162441
Atomization free energy at 298.15 K (kcal/mol): -1727.6577788001