Molecule SMILES: OC1CCCC(=N)OC1
Rotational constants A, B, C (GHz): 2.68308, 1.31024, 0.98614
Dipole moment mu (Debye): 2.4965
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1222.8604
Zero-point vibrational energy (Hartree): 0.172494
Internal energy at 0 K (Hartree): -440.290792
Internal energy at 298.15 K (Hartree): -440.28196
Enthalpy at 298.15 K (Hartree): -440.281016
Free energy at 298.15 K (Hartree): -440.324664
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -1878.8485422421
Atomization energy at 298.15 K (kcal/mol): -1891.0812026881
Atomization enthalpy at 298.15 K (kcal/mol): -1902.343106711
Atomization free energy at 298.15 K (kcal/mol): -1743.5990174361