Molecule SMILES: O=C1CCC1C#C
Rotational constants A, B, C (GHz): 4.55073, 2.22938, 1.61075
Dipole moment mu (Debye): 2.7153
Isotropic polarizability alpha (Bohr^3): 60.91
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 745.5822
Zero-point vibrational energy (Hartree): 0.100042
Internal energy at 0 K (Hartree): -307.290176
Internal energy at 298.15 K (Hartree): -307.283364
Enthalpy at 298.15 K (Hartree): -307.28242
Free energy at 298.15 K (Hartree): -307.321128
Heat capacity at 298.15 K (cal/mol K): 24.766
Atomization energy at 0 K (kcal/mol): -1344.956982443
Atomization energy at 298.15 K (kcal/mol): -1352.237341861
Atomization enthalpy at 298.15 K (kcal/mol): -1359.349528867
Atomization free energy at 298.15 K (kcal/mol): -1260.120903188