Molecule SMILES: CCC12C3C4C1C2(C)N34
Rotational constants A, B, C (GHz): 2.75084, 1.52648, 1.19368
Dipole moment mu (Debye): 1.9879
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1126.7986
Zero-point vibrational energy (Hartree): 0.16955
Internal energy at 0 K (Hartree): -365.90324
Internal energy at 298.15 K (Hartree): -365.894682
Enthalpy at 298.15 K (Hartree): -365.893738
Free energy at 298.15 K (Hartree): -365.936342
Heat capacity at 298.15 K (cal/mol K): 32.868
Atomization energy at 0 K (kcal/mol): -1909.0078798
Atomization energy at 298.15 K (kcal/mol): -1921.4137327301
Atomization enthalpy at 298.15 K (kcal/mol): -1932.675636753
Atomization free energy at 298.15 K (kcal/mol): -1773.7872204081