Molecule SMILES: N=C1OC(=O)CC1C#N
Rotational constants A, B, C (GHz): 3.08433, 1.30876, 0.96079
Dipole moment mu (Debye): 2.378
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.3005
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1122.459
Zero-point vibrational energy (Hartree): 0.089851
Internal energy at 0 K (Hartree): -452.807428
Internal energy at 298.15 K (Hartree): -452.799861
Enthalpy at 298.15 K (Hartree): -452.798917
Free energy at 298.15 K (Hartree): -452.840454
Heat capacity at 298.15 K (cal/mol K): 27.115
Atomization energy at 0 K (kcal/mol): -1427.9569703641
Atomization energy at 298.15 K (kcal/mol): -1434.762932978
Atomization enthalpy at 298.15 K (kcal/mol): -1441.873864966
Atomization free energy at 298.15 K (kcal/mol): -1338.666832227