Molecule SMILES: CC1(C#C)C2CC2C1O
Rotational constants A, B, C (GHz): 2.46024, 1.42252, 1.2946
Dipole moment mu (Debye): 0.6026
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1096.2382
Zero-point vibrational energy (Hartree): 0.15716
Internal energy at 0 K (Hartree): -385.824914
Internal energy at 298.15 K (Hartree): -385.815802
Enthalpy at 298.15 K (Hartree): -385.814858
Free energy at 298.15 K (Hartree): -385.858104
Heat capacity at 298.15 K (cal/mol K): 35.353
Atomization energy at 0 K (kcal/mol): -1872.128548361
Atomization energy at 298.15 K (kcal/mol): -1883.2982085611
Atomization enthalpy at 298.15 K (kcal/mol): -1893.967116579
Atomization free energy at 298.15 K (kcal/mol): -1743.7006738941