Molecule SMILES: CCC#CCC1CC1O
Rotational constants A, B, C (GHz): 4.55833, 0.55693, 0.5482
Dipole moment mu (Debye): 1.4793
Isotropic polarizability alpha (Bohr^3): 88.63
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 2115.5471
Zero-point vibrational energy (Hartree): 0.180478
Internal energy at 0 K (Hartree): -387.049418
Internal energy at 298.15 K (Hartree): -387.038816
Enthalpy at 298.15 K (Hartree): -387.037872
Free energy at 298.15 K (Hartree): -387.087857
Heat capacity at 298.15 K (cal/mol K): 37.532
Atomization energy at 0 K (kcal/mol): -2012.6642089831
Atomization energy at 298.15 K (kcal/mol): -2024.6759862611
Atomization enthalpy at 298.15 K (kcal/mol): -2036.530886289
Atomization free energy at 298.15 K (kcal/mol): -1874.1591674851