Molecule SMILES: CC#CC12CC(O1)C2O
Rotational constants A, B, C (GHz): 3.28179, 1.00227, 0.87551
Dipole moment mu (Debye): 1.8735
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1374.4726
Zero-point vibrational energy (Hartree): 0.134131
Internal energy at 0 K (Hartree): -421.733503
Internal energy at 298.15 K (Hartree): -421.724756
Enthalpy at 298.15 K (Hartree): -421.723812
Free energy at 298.15 K (Hartree): -421.76866
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -1678.4340903131
Atomization energy at 298.15 K (kcal/mol): -1688.0550583011
Atomization enthalpy at 298.15 K (kcal/mol): -1697.5379743091
Atomization free energy at 298.15 K (kcal/mol): -1564.3554641491