Molecule SMILES: OCC1OC11COC1=N
Rotational constants A, B, C (GHz): 3.87539, 0.97704, 0.87035
Dipole moment mu (Debye): 2.443
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1309.649
Zero-point vibrational energy (Hartree): 0.123194
Internal energy at 0 K (Hartree): -474.982147
Internal energy at 298.15 K (Hartree): -474.973687
Enthalpy at 298.15 K (Hartree): -474.972743
Free energy at 298.15 K (Hartree): -475.015883
Heat capacity at 298.15 K (cal/mol K): 30.63
Atomization energy at 0 K (kcal/mol): -1549.1804140021
Atomization energy at 298.15 K (kcal/mol): -1558.091669311
Atomization enthalpy at 298.15 K (kcal/mol): -1566.981589314
Atomization free energy at 298.15 K (kcal/mol): -1440.331447844