Molecule SMILES: C#CC(=O)C1=CCCC1
Rotational constants A, B, C (GHz): 3.26165, 1.1457, 0.86473
Dipole moment mu (Debye): 3.2062
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1301.696
Zero-point vibrational energy (Hartree): 0.135236
Internal energy at 0 K (Hartree): -384.687366
Internal energy at 298.15 K (Hartree): -384.678757
Enthalpy at 298.15 K (Hartree): -384.677812
Free energy at 298.15 K (Hartree): -384.721328
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1786.158560343
Atomization energy at 298.15 K (kcal/mol): -1795.866752082
Atomization enthalpy at 298.15 K (kcal/mol): -1805.349040581
Atomization free energy at 298.15 K (kcal/mol): -1671.586084596