Molecule SMILES: C#CCC(=O)C1CC1
Rotational constants A, B, C (GHz): 6.85223, 1.03444, 0.97206
Dipole moment mu (Debye): 2.8762
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1197.4753
Zero-point vibrational energy (Hartree): 0.12814
Internal energy at 0 K (Hartree): -346.576368
Internal energy at 298.15 K (Hartree): -346.567945
Enthalpy at 298.15 K (Hartree): -346.567001
Free energy at 298.15 K (Hartree): -346.610013
Heat capacity at 298.15 K (cal/mol K): 30.236
Atomization energy at 0 K (kcal/mol): -1620.354367309
Atomization energy at 298.15 K (kcal/mol): -1629.290095469
Atomization enthalpy at 298.15 K (kcal/mol): -1638.180642981
Atomization free energy at 298.15 K (kcal/mol): -1514.710089614