Molecule SMILES: CNC(C#C)C#CC=O
Rotational constants A, B, C (GHz): 2.6634, 0.82356, 0.70002
Dipole moment mu (Debye): 2.3544
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1596.6442
Zero-point vibrational energy (Hartree): 0.120776
Internal energy at 0 K (Hartree): -400.66484
Internal energy at 298.15 K (Hartree): -400.654536
Enthalpy at 298.15 K (Hartree): -400.653592
Free energy at 298.15 K (Hartree): -400.701968
Heat capacity at 298.15 K (cal/mol K): 34.736
Atomization energy at 0 K (kcal/mol): -1623.4191212651
Atomization energy at 298.15 K (kcal/mol): -1631.1745049961
Atomization enthalpy at 298.15 K (kcal/mol): -1640.064424999
Atomization free energy at 298.15 K (kcal/mol): -1517.2107129791