Molecule SMILES: COCC(CO)CC#C
Rotational constants A, B, C (GHz): 3.10265, 0.79429, 0.67684
Dipole moment mu (Debye): 2.3114
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0517
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1692.8163
Zero-point vibrational energy (Hartree): 0.178914
Internal energy at 0 K (Hartree): -424.17288
Internal energy at 298.15 K (Hartree): -424.161731
Enthalpy at 298.15 K (Hartree): -424.160787
Free energy at 298.15 K (Hartree): -424.209795
Heat capacity at 298.15 K (cal/mol K): 39.041
Atomization energy at 0 K (kcal/mol): -1953.4618723781
Atomization energy at 298.15 K (kcal/mol): -1965.129774724
Atomization enthalpy at 298.15 K (kcal/mol): -1976.9846747521
Atomization free energy at 298.15 K (kcal/mol): -1813.7444834921