Molecule SMILES: O=C1CCCCNC=C1
Rotational constants A, B, C (GHz): 2.6964, 1.38362, 1.0081
Dipole moment mu (Debye): 4.0721
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1198.2098
Zero-point vibrational energy (Hartree): 0.17353
Internal energy at 0 K (Hartree): -403.164087
Internal energy at 298.15 K (Hartree): -403.155849
Enthalpy at 298.15 K (Hartree): -403.154904
Free energy at 298.15 K (Hartree): -403.196881
Heat capacity at 298.15 K (cal/mol K): 32.188
Atomization energy at 0 K (kcal/mol): -1936.0158671601
Atomization energy at 298.15 K (kcal/mol): -1948.621895461
Atomization enthalpy at 298.15 K (kcal/mol): -1959.883171975
Atomization free energy at 298.15 K (kcal/mol): -1800.3459113241