Molecule SMILES: O=C1CC(CCC#C)O1
Rotational constants A, B, C (GHz): 5.40299, 0.68263, 0.65641
Dipole moment mu (Debye): 3.7426
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1665.8266
Zero-point vibrational energy (Hartree): 0.134266
Internal energy at 0 K (Hartree): -421.824743
Internal energy at 298.15 K (Hartree): -421.815841
Enthalpy at 298.15 K (Hartree): -421.814897
Free energy at 298.15 K (Hartree): -421.859348
Heat capacity at 298.15 K (cal/mol K): 32.208
Atomization energy at 0 K (kcal/mol): -1735.6880114731
Atomization energy at 298.15 K (kcal/mol): -1745.211715566
Atomization enthalpy at 298.15 K (kcal/mol): -1754.694631574
Atomization free energy at 298.15 K (kcal/mol): -1621.263000341