Molecule SMILES: N=C1OCC1C(=O)C#N
Rotational constants A, B, C (GHz): 2.83501, 1.31662, 1.00195
Dipole moment mu (Debye): 4.0458
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.1012
HOMO-LUMO gap (Hartree): 0.1898
Electronic spatial extent r2 (Bohr^2): 1117.7799
Zero-point vibrational energy (Hartree): 0.08853
Internal energy at 0 K (Hartree): -452.750191
Internal energy at 298.15 K (Hartree): -452.742099
Enthalpy at 298.15 K (Hartree): -452.741154
Free energy at 298.15 K (Hartree): -452.784135
Heat capacity at 298.15 K (cal/mol K): 27.928
Atomization energy at 0 K (kcal/mol): -1392.040237731
Atomization energy at 298.15 K (kcal/mol): -1398.51675812
Atomization enthalpy at 298.15 K (kcal/mol): -1405.627062599
Atomization free energy at 298.15 K (kcal/mol): -1303.326152856