Molecule SMILES: CCCC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.94846, 1.40305, 1.06801
Dipole moment mu (Debye): 1.6257
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1156.5092
Zero-point vibrational energy (Hartree): 0.150988
Internal energy at 0 K (Hartree): -347.753387
Internal energy at 298.15 K (Hartree): -347.744404
Enthalpy at 298.15 K (Hartree): -347.74346
Free energy at 298.15 K (Hartree): -347.787172
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -1731.092763066
Atomization energy at 298.15 K (kcal/mol): -1741.454191674
Atomization enthalpy at 298.15 K (kcal/mol): -1751.530731196
Atomization free energy at 298.15 K (kcal/mol): -1612.1653748591