Molecule SMILES: ON=C1CC23CN(C2)C13
Rotational constants A, B, C (GHz): 4.66686, 1.13541, 1.07619
Dipole moment mu (Debye): 2.032
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1134.9257
Zero-point vibrational energy (Hartree): 0.135807
Internal energy at 0 K (Hartree): -417.801008
Internal energy at 298.15 K (Hartree): -417.793664
Enthalpy at 298.15 K (Hartree): -417.79272
Free energy at 298.15 K (Hartree): -417.83272
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1559.9189755191
Atomization energy at 298.15 K (kcal/mol): -1570.419711125
Atomization enthalpy at 298.15 K (kcal/mol): -1579.902627133
Atomization free energy at 298.15 K (kcal/mol): -1443.3183906841