Molecule SMILES: OC1CCOCOC1=N
Rotational constants A, B, C (GHz): 2.46731, 1.61844, 1.11493
Dipole moment mu (Debye): 3.0152
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1090.7066
Zero-point vibrational energy (Hartree): 0.148929
Internal energy at 0 K (Hartree): -476.222588
Internal energy at 298.15 K (Hartree): -476.214288
Enthalpy at 298.15 K (Hartree): -476.213344
Free energy at 298.15 K (Hartree): -476.255801
Heat capacity at 298.15 K (cal/mol K): 31.235
Atomization energy at 0 K (kcal/mol): -1699.7166855571
Atomization energy at 298.15 K (kcal/mol): -1710.505447794
Atomization enthalpy at 298.15 K (kcal/mol): -1720.581359807
Atomization free energy at 298.15 K (kcal/mol): -1577.1685704201