Molecule SMILES: CC1=C(C)C2C3CN2C13
Rotational constants A, B, C (GHz): 2.99898, 1.54459, 1.17146
Dipole moment mu (Debye): 1.6913
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1119.2978
Zero-point vibrational energy (Hartree): 0.171396
Internal energy at 0 K (Hartree): -365.945062
Internal energy at 298.15 K (Hartree): -365.937013
Enthalpy at 298.15 K (Hartree): -365.936069
Free energy at 298.15 K (Hartree): -365.977297
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1935.2515611981
Atomization energy at 298.15 K (kcal/mol): -1947.9768162091
Atomization enthalpy at 298.15 K (kcal/mol): -1959.238720232
Atomization free energy at 298.15 K (kcal/mol): -1799.4868515031