Molecule SMILES: CN=C1C(O)C2(C)CN12
Rotational constants A, B, C (GHz): 2.95549, 1.27433, 1.07396
Dipole moment mu (Debye): 4.0394
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1205.2146
Zero-point vibrational energy (Hartree): 0.157323
Internal energy at 0 K (Hartree): -419.160299
Internal energy at 298.15 K (Hartree): -419.150817
Enthalpy at 298.15 K (Hartree): -419.149873
Free energy at 298.15 K (Hartree): -419.194294
Heat capacity at 298.15 K (cal/mol K): 34.822
Atomization energy at 0 K (kcal/mol): -1785.0346917241
Atomization energy at 298.15 K (kcal/mol): -1795.970918576
Atomization enthalpy at 298.15 K (kcal/mol): -1806.639826594
Atomization free energy at 298.15 K (kcal/mol): -1656.495748164