Molecule SMILES: COC(CC#C)C1CC1
Rotational constants A, B, C (GHz): 2.96958, 1.02746, 0.83458
Dipole moment mu (Debye): 0.9193
Isotropic polarizability alpha (Bohr^3): 85.0
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1430.1752
Zero-point vibrational energy (Hartree): 0.179717
Internal energy at 0 K (Hartree): -387.03105
Internal energy at 298.15 K (Hartree): -387.020697
Enthalpy at 298.15 K (Hartree): -387.019753
Free energy at 298.15 K (Hartree): -387.067128
Heat capacity at 298.15 K (cal/mol K): 37.371
Atomization energy at 0 K (kcal/mol): -2001.138123671
Atomization energy at 298.15 K (kcal/mol): -2013.30615069
Atomization enthalpy at 298.15 K (kcal/mol): -2025.161050718
Atomization free energy at 298.15 K (kcal/mol): -1861.1515334241