Molecule SMILES: CN=C(OC=O)C1CN1
Rotational constants A, B, C (GHz): 1.89541, 1.37684, 0.85173
Dipole moment mu (Debye): 3.2805
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1338.6461
Zero-point vibrational energy (Hartree): 0.134426
Internal energy at 0 K (Hartree): -455.136162
Internal energy at 298.15 K (Hartree): -455.126632
Enthalpy at 298.15 K (Hartree): -455.125688
Free energy at 298.15 K (Hartree): -455.17197
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1633.5552741421
Atomization energy at 298.15 K (kcal/mol): -1642.683647565
Atomization enthalpy at 298.15 K (kcal/mol): -1652.166563573
Atomization free energy at 298.15 K (kcal/mol): -1519.268942499