Molecule SMILES: CN=C1CCCCO1
Rotational constants A, B, C (GHz): 4.18442, 1.51936, 1.18928
Dipole moment mu (Debye): 2.6447
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1049.9905
Zero-point vibrational energy (Hartree): 0.166903
Internal energy at 0 K (Hartree): -365.084709
Internal energy at 298.15 K (Hartree): -365.076687
Enthalpy at 298.15 K (Hartree): -365.075742
Free energy at 298.15 K (Hartree): -365.117403
Heat capacity at 298.15 K (cal/mol K): 29.615
Atomization energy at 0 K (kcal/mol): -1790.053508706
Atomization energy at 298.15 K (kcal/mol): -1801.905898698
Atomization enthalpy at 298.15 K (kcal/mol): -1812.574806716
Atomization free energy at 298.15 K (kcal/mol): -1663.447920375