Molecule SMILES: C1NC11C=CCCC=C1
Rotational constants A, B, C (GHz): 3.01193, 1.37616, 1.04532
Dipole moment mu (Debye): 1.536
Isotropic polarizability alpha (Bohr^3): 89.42
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1189.393
Zero-point vibrational energy (Hartree): 0.173601
Internal energy at 0 K (Hartree): -365.99452
Internal energy at 298.15 K (Hartree): -365.986597
Enthalpy at 298.15 K (Hartree): -365.985653
Free energy at 298.15 K (Hartree): -366.027241
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1966.28690132
Atomization energy at 298.15 K (kcal/mol): -1979.0912224651
Atomization enthalpy at 298.15 K (kcal/mol): -1990.353126488
Atomization free energy at 298.15 K (kcal/mol): -1830.827160999