Molecule SMILES: CC12CN=C(N)C1(C)O2
Rotational constants A, B, C (GHz): 2.57753, 1.67345, 1.18967
Dipole moment mu (Debye): 2.2128
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1086.65
Zero-point vibrational energy (Hartree): 0.158739
Internal energy at 0 K (Hartree): -419.220754
Internal energy at 298.15 K (Hartree): -419.211811
Enthalpy at 298.15 K (Hartree): -419.210867
Free energy at 298.15 K (Hartree): -419.253593
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -1822.970748319
Atomization energy at 298.15 K (kcal/mol): -1834.245202522
Atomization enthalpy at 298.15 K (kcal/mol): -1844.91411054
Atomization free energy at 298.15 K (kcal/mol): -1693.7064043551