Molecule SMILES: CC1(CCCC1O)C#C
Rotational constants A, B, C (GHz): 2.11487, 1.58271, 1.28389
Dipole moment mu (Debye): 1.3636
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1121.9093
Zero-point vibrational energy (Hartree): 0.181434
Internal energy at 0 K (Hartree): -387.073453
Internal energy at 298.15 K (Hartree): -387.063716
Enthalpy at 298.15 K (Hartree): -387.062772
Free energy at 298.15 K (Hartree): -387.107935
Heat capacity at 298.15 K (cal/mol K): 37.019
Atomization energy at 0 K (kcal/mol): -2027.746387798
Atomization energy at 298.15 K (kcal/mol): -2040.3009603611
Atomization enthalpy at 298.15 K (kcal/mol): -2052.155860389
Atomization free energy at 298.15 K (kcal/mol): -1886.7582931871