Molecule SMILES: CC1C2C3C4N2C4(C)C13
Rotational constants A, B, C (GHz): 2.57315, 2.00134, 1.50288
Dipole moment mu (Debye): 1.635
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 968.8953
Zero-point vibrational energy (Hartree): 0.171516
Internal energy at 0 K (Hartree): -365.937232
Internal energy at 298.15 K (Hartree): -365.929618
Enthalpy at 298.15 K (Hartree): -365.928673
Free energy at 298.15 K (Hartree): -365.968807
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1930.338165728
Atomization energy at 298.15 K (kcal/mol): -1943.3363871541
Atomization enthalpy at 298.15 K (kcal/mol): -1954.597663668
Atomization free energy at 298.15 K (kcal/mol): -1794.1593000931