Molecule SMILES: C1C=CC23N=COC2C13
Rotational constants A, B, C (GHz): 4.18008, 1.56459, 1.30504
Dipole moment mu (Debye): 1.5899
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 950.1877
Zero-point vibrational energy (Hartree): 0.126971
Internal energy at 0 K (Hartree): -400.751106
Internal energy at 298.15 K (Hartree): -400.74483
Enthalpy at 298.15 K (Hartree): -400.743886
Free energy at 298.15 K (Hartree): -400.781463
Heat capacity at 298.15 K (cal/mol K): 25.94
Atomization energy at 0 K (kcal/mol): -1677.551812659
Atomization energy at 298.15 K (kcal/mol): -1687.834802642
Atomization enthalpy at 298.15 K (kcal/mol): -1696.724722645
Atomization free energy at 298.15 K (kcal/mol): -1567.094540934