Molecule SMILES: CCC1C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 4.55081, 1.22049, 1.17475
Dipole moment mu (Debye): 1.8487
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1133.0189
Zero-point vibrational energy (Hartree): 0.172536
Internal energy at 0 K (Hartree): -365.925334
Internal energy at 298.15 K (Hartree): -365.918042
Enthalpy at 298.15 K (Hartree): -365.917098
Free energy at 298.15 K (Hartree): -365.957109
Heat capacity at 298.15 K (cal/mol K): 29.513
Atomization energy at 0 K (kcal/mol): -1922.8720636461
Atomization energy at 298.15 K (kcal/mol): -1936.0723429701
Atomization enthalpy at 298.15 K (kcal/mol): -1947.334246993
Atomization free energy at 298.15 K (kcal/mol): -1786.8186998111