Molecule SMILES: C#CC(=O)C1CC1
Rotational constants A, B, C (GHz): 6.36188, 1.73239, 1.52296
Dipole moment mu (Debye): 2.7833
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 798.8311
Zero-point vibrational energy (Hartree): 0.100277
Internal energy at 0 K (Hartree): -307.285557
Internal energy at 298.15 K (Hartree): -307.278537
Enthalpy at 298.15 K (Hartree): -307.277592
Free energy at 298.15 K (Hartree): -307.317003
Heat capacity at 298.15 K (cal/mol K): 25.002
Atomization energy at 0 K (kcal/mol): -1342.058518372
Atomization energy at 298.15 K (kcal/mol): -1349.208355918
Atomization enthalpy at 298.15 K (kcal/mol): -1356.319915415
Atomization free energy at 298.15 K (kcal/mol): -1257.532428563