Molecule SMILES: COC1CCCN=CO1
Rotational constants A, B, C (GHz): 3.17411, 1.21468, 0.97556
Dipole moment mu (Debye): 2.0527
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1259.0737
Zero-point vibrational energy (Hartree): 0.171523
Internal energy at 0 K (Hartree): -440.285294
Internal energy at 298.15 K (Hartree): -440.276303
Enthalpy at 298.15 K (Hartree): -440.275358
Free energy at 298.15 K (Hartree): -440.319846
Heat capacity at 298.15 K (cal/mol K): 32.758
Atomization energy at 0 K (kcal/mol): -1875.3984977601
Atomization energy at 298.15 K (kcal/mol): -1887.5313842751
Atomization enthalpy at 298.15 K (kcal/mol): -1898.792660789
Atomization free energy at 298.15 K (kcal/mol): -1740.5756790741