Molecule SMILES: OCC1(CCC1)OC=N
Rotational constants A, B, C (GHz): 2.26502, 1.28511, 0.97872
Dipole moment mu (Debye): 3.4543
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1277.1107
Zero-point vibrational energy (Hartree): 0.170025
Internal energy at 0 K (Hartree): -440.267809
Internal energy at 298.15 K (Hartree): -440.258414
Enthalpy at 298.15 K (Hartree): -440.257469
Free energy at 298.15 K (Hartree): -440.302337
Heat capacity at 298.15 K (cal/mol K): 34.706
Atomization energy at 0 K (kcal/mol): -1864.4265028951
Atomization energy at 298.15 K (kcal/mol): -1876.305875774
Atomization enthalpy at 298.15 K (kcal/mol): -1887.567152288
Atomization free energy at 298.15 K (kcal/mol): -1729.5886239931