Molecule SMILES: CC#CCC1C2CC1O2
Rotational constants A, B, C (GHz): 4.54692, 0.74181, 0.71185
Dipole moment mu (Debye): 1.9068
Isotropic polarizability alpha (Bohr^3): 84.3
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1649.5995
Zero-point vibrational energy (Hartree): 0.15796
Internal energy at 0 K (Hartree): -385.791353
Internal energy at 298.15 K (Hartree): -385.782299
Enthalpy at 298.15 K (Hartree): -385.781354
Free energy at 298.15 K (Hartree): -385.827272
Heat capacity at 298.15 K (cal/mol K): 32.611
Atomization energy at 0 K (kcal/mol): -1851.0687188121
Atomization energy at 298.15 K (kcal/mol): -1862.2747745341
Atomization enthalpy at 298.15 K (kcal/mol): -1872.943055043
Atomization free energy at 298.15 K (kcal/mol): -1724.3533164061