Molecule SMILES: C#CCC1(CCC1)C=O
Rotational constants A, B, C (GHz): 2.21842, 1.34742, 1.0565
Dipole moment mu (Debye): 2.5757
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1216.2581
Zero-point vibrational energy (Hartree): 0.156669
Internal energy at 0 K (Hartree): -385.856103
Internal energy at 298.15 K (Hartree): -385.846637
Enthalpy at 298.15 K (Hartree): -385.845693
Free energy at 298.15 K (Hartree): -385.890977
Heat capacity at 298.15 K (cal/mol K): 34.529
Atomization energy at 0 K (kcal/mol): -1891.6999265621
Atomization energy at 298.15 K (kcal/mol): -1902.647448576
Atomization enthalpy at 298.15 K (kcal/mol): -1913.316356594
Atomization free energy at 298.15 K (kcal/mol): -1764.3287772511