Molecule SMILES: CCC#CC(O)C#N
Rotational constants A, B, C (GHz): 3.60873, 0.95046, 0.80684
Dipole moment mu (Debye): 4.1666
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1402.6422
Zero-point vibrational energy (Hartree): 0.11681
Internal energy at 0 K (Hartree): -362.639188
Internal energy at 298.15 K (Hartree): -362.629915
Enthalpy at 298.15 K (Hartree): -362.62897
Free energy at 298.15 K (Hartree): -362.675129
Heat capacity at 298.15 K (cal/mol K): 31.234
Atomization energy at 0 K (kcal/mol): -1511.170311345
Atomization energy at 298.15 K (kcal/mol): -1518.683476602
Atomization enthalpy at 298.15 K (kcal/mol): -1526.9804006
Atomization free energy at 298.15 K (kcal/mol): -1413.3441682811