Molecule SMILES: CCCC#CC1(CC1)O
Rotational constants A, B, C (GHz): 4.54184, 0.55982, 0.54426
Dipole moment mu (Debye): 1.7515
Isotropic polarizability alpha (Bohr^3): 90.68
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 2143.9275
Zero-point vibrational energy (Hartree): 0.180074
Internal energy at 0 K (Hartree): -387.053371
Internal energy at 298.15 K (Hartree): -387.04282
Enthalpy at 298.15 K (Hartree): -387.041876
Free energy at 298.15 K (Hartree): -387.090481
Heat capacity at 298.15 K (cal/mol K): 38.009
Atomization energy at 0 K (kcal/mol): -2015.1447520601
Atomization energy at 298.15 K (kcal/mol): -2027.1885322971
Atomization enthalpy at 298.15 K (kcal/mol): -2039.043432325
Atomization free energy at 298.15 K (kcal/mol): -1875.8057511011