Molecule SMILES: O=CC(NCC#C)C#C
Rotational constants A, B, C (GHz): 2.83857, 0.90308, 0.73875
Dipole moment mu (Debye): 1.7027
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1495.8014
Zero-point vibrational energy (Hartree): 0.11985
Internal energy at 0 K (Hartree): -400.661579
Internal energy at 298.15 K (Hartree): -400.651567
Enthalpy at 298.15 K (Hartree): -400.650622
Free energy at 298.15 K (Hartree): -400.697452
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -1621.372814416
Atomization energy at 298.15 K (kcal/mol): -1629.311430775
Atomization enthalpy at 298.15 K (kcal/mol): -1638.200723269
Atomization free energy at 298.15 K (kcal/mol): -1514.376882335