Molecule SMILES: CCC1C(O)C1CC#C
Rotational constants A, B, C (GHz): 3.49329, 0.90968, 0.85111
Dipole moment mu (Debye): 1.1402
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1460.9446
Zero-point vibrational energy (Hartree): 0.180288
Internal energy at 0 K (Hartree): -387.041397
Internal energy at 298.15 K (Hartree): -387.031148
Enthalpy at 298.15 K (Hartree): -387.030203
Free energy at 298.15 K (Hartree): -387.077081
Heat capacity at 298.15 K (cal/mol K): 37.82
Atomization energy at 0 K (kcal/mol): -2007.6309592941
Atomization energy at 298.15 K (kcal/mol): -2019.864247249
Atomization enthalpy at 298.15 K (kcal/mol): -2031.718519768
Atomization free energy at 298.15 K (kcal/mol): -1867.3971305011