Molecule SMILES: CN=C1NC2C(C)C12O
Rotational constants A, B, C (GHz): 2.45044, 1.33146, 1.12774
Dipole moment mu (Debye): 2.0164
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1196.8467
Zero-point vibrational energy (Hartree): 0.157924
Internal energy at 0 K (Hartree): -419.167033
Internal energy at 298.15 K (Hartree): -419.157625
Enthalpy at 298.15 K (Hartree): -419.156681
Free energy at 298.15 K (Hartree): -419.201061
Heat capacity at 298.15 K (cal/mol K): 34.795
Atomization energy at 0 K (kcal/mol): -1789.26033733
Atomization energy at 298.15 K (kcal/mol): -1800.242999848
Atomization enthalpy at 298.15 K (kcal/mol): -1810.911907866
Atomization free energy at 298.15 K (kcal/mol): -1660.742101567