Molecule SMILES: O=C1COCC(C1)C#C
Rotational constants A, B, C (GHz): 2.31097, 1.48053, 1.19003
Dipole moment mu (Debye): 2.8014
Isotropic polarizability alpha (Bohr^3): 73.67
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1095.3981
Zero-point vibrational energy (Hartree): 0.135237
Internal energy at 0 K (Hartree): -421.808258
Internal energy at 298.15 K (Hartree): -421.79993
Enthalpy at 298.15 K (Hartree): -421.798986
Free energy at 298.15 K (Hartree): -421.841498
Heat capacity at 298.15 K (cal/mol K): 31.317
Atomization energy at 0 K (kcal/mol): -1725.3435256081
Atomization energy at 298.15 K (kcal/mol): -1735.227419867
Atomization enthalpy at 298.15 K (kcal/mol): -1744.710335875
Atomization free energy at 298.15 K (kcal/mol): -1610.061964691