Molecule SMILES: C1NC11CCCC=C1
Rotational constants A, B, C (GHz): 3.97355, 1.7598, 1.40684
Dipole moment mu (Debye): 1.3334
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 934.9073
Zero-point vibrational energy (Hartree): 0.168518
Internal energy at 0 K (Hartree): -327.923637
Internal energy at 298.15 K (Hartree): -327.916638
Enthalpy at 298.15 K (Hartree): -327.915694
Free energy at 298.15 K (Hartree): -327.954591
Heat capacity at 298.15 K (cal/mol K): 28.224
Atomization energy at 0 K (kcal/mol): -1825.655231821
Atomization energy at 298.15 K (kcal/mol): -1838.150191029
Atomization enthalpy at 298.15 K (kcal/mol): -1848.819726556
Atomization free energy at 298.15 K (kcal/mol): -1698.213801502