Molecule SMILES: OCCCOC(=N)C#N
Rotational constants A, B, C (GHz): 5.38549, 0.56576, 0.51692
Dipole moment mu (Debye): 4.1723
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0536
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 2006.0715
Zero-point vibrational energy (Hartree): 0.134461
Internal energy at 0 K (Hartree): -455.146422
Internal energy at 298.15 K (Hartree): -455.136402
Enthalpy at 298.15 K (Hartree): -455.135458
Free energy at 298.15 K (Hartree): -455.182933
Heat capacity at 298.15 K (cal/mol K): 33.858
Atomization energy at 0 K (kcal/mol): -1639.993516482
Atomization energy at 298.15 K (kcal/mol): -1648.814410495
Atomization enthalpy at 298.15 K (kcal/mol): -1658.2973265031
Atomization free energy at 298.15 K (kcal/mol): -1526.148323666