Molecule SMILES: OCC1(COC=N)CC1
Rotational constants A, B, C (GHz): 2.75217, 0.99506, 0.82136
Dipole moment mu (Debye): 4.5457
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1445.7106
Zero-point vibrational energy (Hartree): 0.169682
Internal energy at 0 K (Hartree): -440.261426
Internal energy at 298.15 K (Hartree): -440.251532
Enthalpy at 298.15 K (Hartree): -440.250588
Free energy at 298.15 K (Hartree): -440.297446
Heat capacity at 298.15 K (cal/mol K): 35.325
Atomization energy at 0 K (kcal/mol): -1860.421112948
Atomization energy at 298.15 K (kcal/mol): -1871.987358836
Atomization enthalpy at 298.15 K (kcal/mol): -1883.249262859
Atomization free energy at 298.15 K (kcal/mol): -1726.519477474