Molecule SMILES: CC(C#C)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.02175, 1.37152, 0.86609
Dipole moment mu (Debye): 2.0504
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1304.859
Zero-point vibrational energy (Hartree): 0.130724
Internal energy at 0 K (Hartree): -384.62727
Internal energy at 298.15 K (Hartree): -384.616948
Enthalpy at 298.15 K (Hartree): -384.616004
Free energy at 298.15 K (Hartree): -384.66321
Heat capacity at 298.15 K (cal/mol K): 36.526
Atomization energy at 0 K (kcal/mol): -1748.4477794791
Atomization energy at 298.15 K (kcal/mol): -1757.0810483011
Atomization enthalpy at 298.15 K (kcal/mol): -1766.563964309
Atomization free energy at 298.15 K (kcal/mol): -1635.1165165341