Molecule SMILES: CN=C1N(C(=O)CO1)C
Rotational constants A, B, C (GHz): 3.18266, 1.3169, 0.94806
Dipole moment mu (Debye): 1.199
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0035
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1211.3298
Zero-point vibrational energy (Hartree): 0.135835
Internal energy at 0 K (Hartree): -455.20295
Internal energy at 298.15 K (Hartree): -455.193765
Enthalpy at 298.15 K (Hartree): -455.192821
Free energy at 298.15 K (Hartree): -455.237768
Heat capacity at 298.15 K (cal/mol K): 31.552
Atomization energy at 0 K (kcal/mol): -1675.465345234
Atomization energy at 298.15 K (kcal/mol): -1684.810209262
Atomization enthalpy at 298.15 K (kcal/mol): -1694.29312527
Atomization free energy at 298.15 K (kcal/mol): -1560.557779681