Molecule SMILES: C1C(=NCC#N)OCO1
Rotational constants A, B, C (GHz): 3.87762, 1.01705, 0.90065
Dipole moment mu (Debye): 3.624
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1260.1583
Zero-point vibrational energy (Hartree): 0.113278
Internal energy at 0 K (Hartree): -453.956546
Internal energy at 298.15 K (Hartree): -453.948361
Enthalpy at 298.15 K (Hartree): -453.947417
Free energy at 298.15 K (Hartree): -453.990802
Heat capacity at 298.15 K (cal/mol K): 28.311
Atomization energy at 0 K (kcal/mol): -1521.187237512
Atomization energy at 298.15 K (kcal/mol): -1529.382505052
Atomization enthalpy at 298.15 K (kcal/mol): -1537.67942905
Atomization free energy at 298.15 K (kcal/mol): -1419.297973673