Molecule SMILES: CCC1=C2CN3C(C1)C23
Rotational constants A, B, C (GHz): 3.73029, 1.29316, 1.10649
Dipole moment mu (Debye): 1.4537
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1163.2533
Zero-point vibrational energy (Hartree): 0.171291
Internal energy at 0 K (Hartree): -365.896233
Internal energy at 298.15 K (Hartree): -365.888295
Enthalpy at 298.15 K (Hartree): -365.887351
Free energy at 298.15 K (Hartree): -365.928812
Heat capacity at 298.15 K (cal/mol K): 31.299
Atomization energy at 0 K (kcal/mol): -1904.610924237
Atomization energy at 298.15 K (kcal/mol): -1917.4058327471
Atomization enthalpy at 298.15 K (kcal/mol): -1928.66773677
Atomization free energy at 298.15 K (kcal/mol): -1769.0620776381