Molecule SMILES: C#CC1=C(CCC1)C=O
Rotational constants A, B, C (GHz): 1.95981, 1.59357, 0.89685
Dipole moment mu (Debye): 3.3507
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 1254.9334
Zero-point vibrational energy (Hartree): 0.135179
Internal energy at 0 K (Hartree): -384.696235
Internal energy at 298.15 K (Hartree): -384.687628
Enthalpy at 298.15 K (Hartree): -384.686683
Free energy at 298.15 K (Hartree): -384.729705
Heat capacity at 298.15 K (cal/mol K): 31.727
Atomization energy at 0 K (kcal/mol): -1791.7239376641
Atomization energy at 298.15 K (kcal/mol): -1801.433384421
Atomization enthalpy at 298.15 K (kcal/mol): -1810.91567292
Atomization free energy at 298.15 K (kcal/mol): -1676.842727489