Molecule SMILES: CC#CCCN=COC
Rotational constants A, B, C (GHz): 8.63404, 0.42026, 0.41381
Dipole moment mu (Debye): 2.9486
Isotropic polarizability alpha (Bohr^3): 91.1
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 2641.511
Zero-point vibrational energy (Hartree): 0.167462
Internal energy at 0 K (Hartree): -403.12004
Internal energy at 298.15 K (Hartree): -403.108558
Enthalpy at 298.15 K (Hartree): -403.107614
Free energy at 298.15 K (Hartree): -403.159993
Heat capacity at 298.15 K (cal/mol K): 37.376
Atomization energy at 0 K (kcal/mol): -1908.375978237
Atomization energy at 298.15 K (kcal/mol): -1918.9463673421
Atomization enthalpy at 298.15 K (kcal/mol): -1930.208271365
Atomization free energy at 298.15 K (kcal/mol): -1777.198359332