Molecule SMILES: OCCOC1COC1=N
Rotational constants A, B, C (GHz): 3.66219, 0.85902, 0.73025
Dipole moment mu (Debye): 1.7039
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1513.6924
Zero-point vibrational energy (Hartree): 0.146854
Internal energy at 0 K (Hartree): -476.196515
Internal energy at 298.15 K (Hartree): -476.187345
Enthalpy at 298.15 K (Hartree): -476.186401
Free energy at 298.15 K (Hartree): -476.231837
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -1683.3556434001
Atomization energy at 298.15 K (kcal/mol): -1693.598472807
Atomization enthalpy at 298.15 K (kcal/mol): -1703.67438482
Atomization free energy at 298.15 K (kcal/mol): -1562.130944744