Molecule SMILES: N=COCC1OC1C#N
Rotational constants A, B, C (GHz): 3.8044, 0.82713, 0.79578
Dipole moment mu (Debye): 2.1381
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1426.0809
Zero-point vibrational energy (Hartree): 0.111204
Internal energy at 0 K (Hartree): -453.917048
Internal energy at 298.15 K (Hartree): -453.908176
Enthalpy at 298.15 K (Hartree): -453.907232
Free energy at 298.15 K (Hartree): -453.952253
Heat capacity at 298.15 K (cal/mol K): 30.296
Atomization energy at 0 K (kcal/mol): -1496.4018870301
Atomization energy at 298.15 K (kcal/mol): -1504.1660558871
Atomization enthalpy at 298.15 K (kcal/mol): -1512.462979885
Atomization free energy at 298.15 K (kcal/mol): -1395.108129232