Molecule SMILES: COC(CC#C)CC#N
Rotational constants A, B, C (GHz): 3.28697, 0.921, 0.76856
Dipole moment mu (Debye): 3.419
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1452.4015
Zero-point vibrational energy (Hartree): 0.144252
Internal energy at 0 K (Hartree): -401.918563
Internal energy at 298.15 K (Hartree): -401.908096
Enthalpy at 298.15 K (Hartree): -401.907152
Free energy at 298.15 K (Hartree): -401.955368
Heat capacity at 298.15 K (cal/mol K): 35.98
Atomization energy at 0 K (kcal/mol): -1782.2899673581
Atomization energy at 298.15 K (kcal/mol): -1791.7201726101
Atomization enthalpy at 298.15 K (kcal/mol): -1801.796084623
Atomization free energy at 298.15 K (kcal/mol): -1662.5079118931