Molecule SMILES: CCCC#CC1CCO1
Rotational constants A, B, C (GHz): 6.77154, 0.50478, 0.4948
Dipole moment mu (Debye): 1.7625
Isotropic polarizability alpha (Bohr^3): 90.48
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 2308.6522
Zero-point vibrational energy (Hartree): 0.181236
Internal energy at 0 K (Hartree): -387.048115
Internal energy at 298.15 K (Hartree): -387.037818
Enthalpy at 298.15 K (Hartree): -387.036874
Free energy at 298.15 K (Hartree): -387.086622
Heat capacity at 298.15 K (cal/mol K): 35.457
Atomization energy at 0 K (kcal/mol): -2011.8465647561
Atomization energy at 298.15 K (kcal/mol): -2024.0497322791
Atomization enthalpy at 298.15 K (kcal/mol): -2035.904632307
Atomization free energy at 298.15 K (kcal/mol): -1873.3841938701