Molecule SMILES: OCC1COC1=N
Rotational constants A, B, C (GHz): 4.34946, 2.40341, 1.66231
Dipole moment mu (Debye): 2.707
Isotropic polarizability alpha (Bohr^3): 54.58
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 723.7666
Zero-point vibrational energy (Hartree): 0.114394
Internal energy at 0 K (Hartree): -361.705069
Internal energy at 298.15 K (Hartree): -361.698442
Enthalpy at 298.15 K (Hartree): -361.697498
Free energy at 298.15 K (Hartree): -361.735803
Heat capacity at 298.15 K (cal/mol K): 23.972
Atomization energy at 0 K (kcal/mol): -1319.683429959
Atomization energy at 298.15 K (kcal/mol): -1327.967176268
Atomization enthalpy at 298.15 K (kcal/mol): -1335.672359279
Atomization free energy at 298.15 K (kcal/mol): -1227.460942265