Molecule SMILES: C#CC1(CC1)C2(CC2)O
Rotational constants A, B, C (GHz): 2.18373, 1.70899, 1.13567
Dipole moment mu (Debye): 1.1359
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1119.7403
Zero-point vibrational energy (Hartree): 0.156787
Internal energy at 0 K (Hartree): -385.824612
Internal energy at 298.15 K (Hartree): -385.815523
Enthalpy at 298.15 K (Hartree): -385.814578
Free energy at 298.15 K (Hartree): -385.857994
Heat capacity at 298.15 K (cal/mol K): 35.841
Atomization energy at 0 K (kcal/mol): -1871.9390406431
Atomization energy at 298.15 K (kcal/mol): -1883.12313355
Atomization enthalpy at 298.15 K (kcal/mol): -1893.791414059
Atomization free energy at 298.15 K (kcal/mol): -1743.631647904