Molecule SMILES: COC=NCC#CCO
Rotational constants A, B, C (GHz): 2.27635, 0.72343, 0.5697
Dipole moment mu (Debye): 1.6152
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1908.1514
Zero-point vibrational energy (Hartree): 0.144597
Internal energy at 0 K (Hartree): -439.033772
Internal energy at 298.15 K (Hartree): -439.022866
Enthalpy at 298.15 K (Hartree): -439.021922
Free energy at 298.15 K (Hartree): -439.072428
Heat capacity at 298.15 K (cal/mol K): 35.864
Atomization energy at 0 K (kcal/mol): -1717.908798976
Atomization energy at 298.15 K (kcal/mol): -1727.0629002681
Atomization enthalpy at 298.15 K (kcal/mol): -1737.138812281
Atomization free energy at 298.15 K (kcal/mol): -1599.032238998