Molecule SMILES: CCCCC1CC(=N)O1
Rotational constants A, B, C (GHz): 4.82476, 0.62278, 0.58572
Dipole moment mu (Debye): 2.8958
Isotropic polarizability alpha (Bohr^3): 85.31
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1965.0425
Zero-point vibrational energy (Hartree): 0.193526
Internal energy at 0 K (Hartree): -404.364253
Internal energy at 298.15 K (Hartree): -404.354356
Enthalpy at 298.15 K (Hartree): -404.353412
Free energy at 298.15 K (Hartree): -404.400259
Heat capacity at 298.15 K (cal/mol K): 35.834
Atomization energy at 0 K (kcal/mol): -2061.2792137401
Atomization energy at 298.15 K (kcal/mol): -2074.6213100981
Atomization enthalpy at 298.15 K (kcal/mol): -2087.069206131
Atomization free energy at 298.15 K (kcal/mol): -1914.2538550401