Molecule SMILES: CC1CCCCN=CO1
Rotational constants A, B, C (GHz): 2.52243, 1.4338, 1.04827
Dipole moment mu (Debye): 2.3613
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1224.3612
Zero-point vibrational energy (Hartree): 0.195659
Internal energy at 0 K (Hartree): -404.360225
Internal energy at 298.15 K (Hartree): -404.351426
Enthalpy at 298.15 K (Hartree): -404.350482
Free energy at 298.15 K (Hartree): -404.393292
Heat capacity at 298.15 K (cal/mol K): 34.262
Atomization energy at 0 K (kcal/mol): -2058.7516074881
Atomization energy at 298.15 K (kcal/mol): -2072.7827087281
Atomization enthalpy at 298.15 K (kcal/mol): -2085.230604761
Atomization free energy at 298.15 K (kcal/mol): -1909.8819998371