Molecule SMILES: O=CC(C#C)C1CCO1
Rotational constants A, B, C (GHz): 2.18152, 1.40204, 1.01314
Dipole moment mu (Debye): 3.1876
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1198.4582
Zero-point vibrational energy (Hartree): 0.133125
Internal energy at 0 K (Hartree): -421.774035
Internal energy at 298.15 K (Hartree): -421.764727
Enthalpy at 298.15 K (Hartree): -421.763783
Free energy at 298.15 K (Hartree): -421.809733
Heat capacity at 298.15 K (cal/mol K): 32.39
Atomization energy at 0 K (kcal/mol): -1703.8682851011
Atomization energy at 298.15 K (kcal/mol): -1713.13722054
Atomization enthalpy at 298.15 K (kcal/mol): -1722.620136548
Atomization free energy at 298.15 K (kcal/mol): -1590.129141306