Molecule SMILES: OC1(C#C)C2CC2C1=O
Rotational constants A, B, C (GHz): 2.46294, 1.56098, 1.34023
Dipole moment mu (Debye): 2.1445
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1007.299
Zero-point vibrational energy (Hartree): 0.110019
Internal energy at 0 K (Hartree): -420.569962
Internal energy at 298.15 K (Hartree): -420.561539
Enthalpy at 298.15 K (Hartree): -420.560595
Free energy at 298.15 K (Hartree): -420.602808
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -1576.153260858
Atomization energy at 298.15 K (kcal/mol): -1584.2004362741
Atomization enthalpy at 298.15 K (kcal/mol): -1592.497360272
Atomization free energy at 298.15 K (kcal/mol): -1473.9954231671