Molecule SMILES: CC#CCC(C)OC=N
Rotational constants A, B, C (GHz): 1.92407, 1.06428, 0.71756
Dipole moment mu (Debye): 3.4941
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1613.1193
Zero-point vibrational energy (Hartree): 0.167592
Internal energy at 0 K (Hartree): -403.130718
Internal energy at 298.15 K (Hartree): -403.119581
Enthalpy at 298.15 K (Hartree): -403.118637
Free energy at 298.15 K (Hartree): -403.169986
Heat capacity at 298.15 K (cal/mol K): 37.639
Atomization energy at 0 K (kcal/mol): -1915.0765193391
Atomization energy at 298.15 K (kcal/mol): -1925.8633990491
Atomization enthalpy at 298.15 K (kcal/mol): -1937.125303072
Atomization free energy at 298.15 K (kcal/mol): -1783.4690567691