Molecule SMILES: N=C1COC(CO1)C#N
Rotational constants A, B, C (GHz): 4.7715, 1.04548, 0.88897
Dipole moment mu (Debye): 2.3655
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1222.7288
Zero-point vibrational energy (Hartree): 0.11359
Internal energy at 0 K (Hartree): -453.950369
Internal energy at 298.15 K (Hartree): -453.942521
Enthalpy at 298.15 K (Hartree): -453.941577
Free energy at 298.15 K (Hartree): -453.983211
Heat capacity at 298.15 K (cal/mol K): 28.581
Atomization energy at 0 K (kcal/mol): -1517.3111144191
Atomization energy at 298.15 K (kcal/mol): -1525.717852492
Atomization enthalpy at 298.15 K (kcal/mol): -1534.01477649
Atomization free energy at 298.15 K (kcal/mol): -1414.534552854