Molecule SMILES: CC#CCCCOC=N
Rotational constants A, B, C (GHz): 8.4585, 0.41291, 0.39758
Dipole moment mu (Debye): 3.2959
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 2673.5547
Zero-point vibrational energy (Hartree): 0.168004
Internal energy at 0 K (Hartree): -403.124642
Internal energy at 298.15 K (Hartree): -403.113213
Enthalpy at 298.15 K (Hartree): -403.112269
Free energy at 298.15 K (Hartree): -403.166415
Heat capacity at 298.15 K (cal/mol K): 36.937
Atomization energy at 0 K (kcal/mol): -1911.2637746551
Atomization energy at 298.15 K (kcal/mol): -1921.8674217371
Atomization enthalpy at 298.15 K (kcal/mol): -1933.12932576
Atomization free energy at 298.15 K (kcal/mol): -1781.22822213