Molecule SMILES: O=C1CCC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.15364, 1.27968, 0.95019
Dipole moment mu (Debye): 4.2419
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1417
Electronic spatial extent r2 (Bohr^2): 1171.8927
Zero-point vibrational energy (Hartree): 0.110797
Internal energy at 0 K (Hartree): -420.625912
Internal energy at 298.15 K (Hartree): -420.617617
Enthalpy at 298.15 K (Hartree): -420.616673
Free energy at 298.15 K (Hartree): -420.659261
Heat capacity at 298.15 K (cal/mol K): 30.569
Atomization energy at 0 K (kcal/mol): -1611.2623894081
Atomization energy at 298.15 K (kcal/mol): -1619.389885976
Atomization enthalpy at 298.15 K (kcal/mol): -1627.686809974
Atomization free energy at 298.15 K (kcal/mol): -1509.4201887441