Molecule SMILES: CCC1(CCC1O)C#C
Rotational constants A, B, C (GHz): 1.94264, 1.3534, 1.18669
Dipole moment mu (Debye): 1.6731
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1228.9594
Zero-point vibrational energy (Hartree): 0.180491
Internal energy at 0 K (Hartree): -387.049609
Internal energy at 298.15 K (Hartree): -387.039688
Enthalpy at 298.15 K (Hartree): -387.038744
Free energy at 298.15 K (Hartree): -387.083878
Heat capacity at 298.15 K (cal/mol K): 37.782
Atomization energy at 0 K (kcal/mol): -2012.784063202
Atomization energy at 298.15 K (kcal/mol): -2025.2231741091
Atomization enthalpy at 298.15 K (kcal/mol): -2037.078074137
Atomization free energy at 298.15 K (kcal/mol): -1871.6623091741