Molecule SMILES: OCC12OC1COC2=N
Rotational constants A, B, C (GHz): 2.80121, 1.62339, 1.1592
Dipole moment mu (Debye): 4.3084
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1033.6376
Zero-point vibrational energy (Hartree): 0.125092
Internal energy at 0 K (Hartree): -475.013137
Internal energy at 298.15 K (Hartree): -475.005494
Enthalpy at 298.15 K (Hartree): -475.00455
Free energy at 298.15 K (Hartree): -475.045321
Heat capacity at 298.15 K (cal/mol K): 29.066
Atomization energy at 0 K (kcal/mol): -1568.6269179121
Atomization energy at 298.15 K (kcal/mol): -1578.050848074
Atomization enthalpy at 298.15 K (kcal/mol): -1586.940768077
Atomization free energy at 298.15 K (kcal/mol): -1458.804057786