Molecule SMILES: C#CC12CC3C(CC13)O2
Rotational constants A, B, C (GHz): 3.48946, 1.52493, 1.40144
Dipole moment mu (Debye): 1.7995
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 970.5515
Zero-point vibrational energy (Hartree): 0.136579
Internal energy at 0 K (Hartree): -384.611319
Internal energy at 298.15 K (Hartree): -384.604493
Enthalpy at 298.15 K (Hartree): -384.603549
Free energy at 298.15 K (Hartree): -384.642244
Heat capacity at 298.15 K (cal/mol K): 28.577
Atomization energy at 0 K (kcal/mol): -1738.43838342
Atomization energy at 298.15 K (kcal/mol): -1749.2654237061
Atomization enthalpy at 298.15 K (kcal/mol): -1758.748339714
Atomization free energy at 298.15 K (kcal/mol): -1621.9601628401