Molecule SMILES: N=C1CC(OCO1)C#N
Rotational constants A, B, C (GHz): 3.47502, 1.18238, 0.91604
Dipole moment mu (Debye): 3.3687
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1190.6928
Zero-point vibrational energy (Hartree): 0.113939
Internal energy at 0 K (Hartree): -453.959361
Internal energy at 298.15 K (Hartree): -453.951623
Enthalpy at 298.15 K (Hartree): -453.950679
Free energy at 298.15 K (Hartree): -453.992106
Heat capacity at 298.15 K (cal/mol K): 28.318
Atomization energy at 0 K (kcal/mol): -1522.953675347
Atomization energy at 298.15 K (kcal/mol): -1531.42943941
Atomization enthalpy at 298.15 K (kcal/mol): -1539.726363408
Atomization free energy at 298.15 K (kcal/mol): -1420.116245409