Molecule SMILES: CC(C)C12C3C4C3N1C24
Rotational constants A, B, C (GHz): 3.54789, 1.4119, 1.22533
Dipole moment mu (Debye): 1.7229
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1093.2137
Zero-point vibrational energy (Hartree): 0.169986
Internal energy at 0 K (Hartree): -365.896442
Internal energy at 298.15 K (Hartree): -365.888217
Enthalpy at 298.15 K (Hartree): -365.887273
Free energy at 298.15 K (Hartree): -365.929143
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1904.742073618
Atomization energy at 298.15 K (kcal/mol): -1917.3568870451
Atomization enthalpy at 298.15 K (kcal/mol): -1928.618791068
Atomization free energy at 298.15 K (kcal/mol): -1769.2697831171