Molecule SMILES: N=C1OCCCC1C#C
Rotational constants A, B, C (GHz): 2.74726, 1.41319, 0.98217
Dipole moment mu (Debye): 3.3666
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1187.541
Zero-point vibrational energy (Hartree): 0.148337
Internal energy at 0 K (Hartree): -401.931342
Internal energy at 298.15 K (Hartree): -401.922968
Enthalpy at 298.15 K (Hartree): -401.922024
Free energy at 298.15 K (Hartree): -401.964486
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1790.308904869
Atomization energy at 298.15 K (kcal/mol): -1801.052486458
Atomization enthalpy at 298.15 K (kcal/mol): -1811.128398471
Atomization free energy at 298.15 K (kcal/mol): -1668.229538955