Molecule SMILES: CC1CC1C(O)CC#C
Rotational constants A, B, C (GHz): 3.43876, 0.84089, 0.76503
Dipole moment mu (Debye): 1.8837
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0513
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1562.2425
Zero-point vibrational energy (Hartree): 0.1794
Internal energy at 0 K (Hartree): -387.042313
Internal energy at 298.15 K (Hartree): -387.031789
Enthalpy at 298.15 K (Hartree): -387.030845
Free energy at 298.15 K (Hartree): -387.078203
Heat capacity at 298.15 K (cal/mol K): 38.538
Atomization energy at 0 K (kcal/mol): -2008.205757538
Atomization energy at 298.15 K (kcal/mol): -2020.2664805181
Atomization enthalpy at 298.15 K (kcal/mol): -2032.121380546
Atomization free energy at 298.15 K (kcal/mol): -1868.101195599