Molecule SMILES: C#CC(=O)CC1CCC1
Rotational constants A, B, C (GHz): 2.91657, 1.00045, 0.82328
Dipole moment mu (Debye): 2.8892
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1419.4109
Zero-point vibrational energy (Hartree): 0.157643
Internal energy at 0 K (Hartree): -385.85835
Internal energy at 298.15 K (Hartree): -385.849014
Enthalpy at 298.15 K (Hartree): -385.848069
Free energy at 298.15 K (Hartree): -385.894043
Heat capacity at 298.15 K (cal/mol K): 33.76
Atomization energy at 0 K (kcal/mol): -1893.109939285
Atomization energy at 298.15 K (kcal/mol): -1904.139037469
Atomization enthalpy at 298.15 K (kcal/mol): -1914.807317978
Atomization free energy at 298.15 K (kcal/mol): -1766.2527198451