Molecule SMILES: CCC#CCCOC=N
Rotational constants A, B, C (GHz): 11.27989, 0.40569, 0.39599
Dipole moment mu (Debye): 3.5923
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 2713.4493
Zero-point vibrational energy (Hartree): 0.168723
Internal energy at 0 K (Hartree): -403.124504
Internal energy at 298.15 K (Hartree): -403.113444
Enthalpy at 298.15 K (Hartree): -403.112499
Free energy at 298.15 K (Hartree): -403.163465
Heat capacity at 298.15 K (cal/mol K): 36.653
Atomization energy at 0 K (kcal/mol): -1911.1771784131
Atomization energy at 298.15 K (kcal/mol): -1922.0123763161
Atomization enthalpy at 298.15 K (kcal/mol): -1933.27365283
Atomization free energy at 298.15 K (kcal/mol): -1779.37707058