Molecule SMILES: CCC(C#C)C(=N)OC
Rotational constants A, B, C (GHz): 2.51777, 1.05592, 0.83529
Dipole moment mu (Debye): 2.1437
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1464.6833
Zero-point vibrational energy (Hartree): 0.167941
Internal energy at 0 K (Hartree): -403.120776
Internal energy at 298.15 K (Hartree): -403.11015
Enthalpy at 298.15 K (Hartree): -403.109206
Free energy at 298.15 K (Hartree): -403.157036
Heat capacity at 298.15 K (cal/mol K): 37.839
Atomization energy at 0 K (kcal/mol): -1908.837824861
Atomization energy at 298.15 K (kcal/mol): -1919.9453616701
Atomization enthalpy at 298.15 K (kcal/mol): -1931.207265693
Atomization free energy at 298.15 K (kcal/mol): -1775.3428152191