Molecule SMILES: CC(C)C12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 3.35415, 1.39546, 1.28322
Dipole moment mu (Debye): 1.6779
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1086.0603
Zero-point vibrational energy (Hartree): 0.169892
Internal energy at 0 K (Hartree): -365.897012
Internal energy at 298.15 K (Hartree): -365.888745
Enthalpy at 298.15 K (Hartree): -365.8878
Free energy at 298.15 K (Hartree): -365.929804
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -1905.0997537481
Atomization energy at 298.15 K (kcal/mol): -1917.6882117971
Atomization enthalpy at 298.15 K (kcal/mol): -1928.949488311
Atomization free energy at 298.15 K (kcal/mol): -1769.6845665661