Molecule SMILES: CC1(C#C)C2CC1O2
Rotational constants A, B, C (GHz): 3.63985, 2.03335, 1.53039
Dipole moment mu (Debye): 2.1179
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 847.4416
Zero-point vibrational energy (Hartree): 0.128623
Internal energy at 0 K (Hartree): -346.493412
Internal energy at 298.15 K (Hartree): -346.48601
Enthalpy at 298.15 K (Hartree): -346.485066
Free energy at 298.15 K (Hartree): -346.524595
Heat capacity at 298.15 K (cal/mol K): 28.914
Atomization energy at 0 K (kcal/mol): -1568.298730705
Atomization energy at 298.15 K (kcal/mol): -1577.8751455541
Atomization enthalpy at 298.15 K (kcal/mol): -1586.765693066
Atomization free energy at 298.15 K (kcal/mol): -1461.109525852