Molecule SMILES: O=CC1CCC1C#C
Rotational constants A, B, C (GHz): 2.48034, 1.9816, 1.22192
Dipole moment mu (Debye): 2.9606
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 980.128
Zero-point vibrational energy (Hartree): 0.128816
Internal energy at 0 K (Hartree): -346.565641
Internal energy at 298.15 K (Hartree): -346.557568
Enthalpy at 298.15 K (Hartree): -346.556624
Free energy at 298.15 K (Hartree): -346.598622
Heat capacity at 298.15 K (cal/mol K): 29.264
Atomization energy at 0 K (kcal/mol): -1613.6230782661
Atomization energy at 298.15 K (kcal/mol): -1622.7784345761
Atomization enthalpy at 298.15 K (kcal/mol): -1631.668982088
Atomization free energy at 298.15 K (kcal/mol): -1507.562134595