Molecule SMILES: OCC#CC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.07052, 0.68075, 0.66709
Dipole moment mu (Debye): 1.325
Isotropic polarizability alpha (Bohr^3): 88.65
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1737.0933
Zero-point vibrational energy (Hartree): 0.159375
Internal energy at 0 K (Hartree): -385.802841
Internal energy at 298.15 K (Hartree): -385.794039
Enthalpy at 298.15 K (Hartree): -385.793095
Free energy at 298.15 K (Hartree): -385.838058
Heat capacity at 298.15 K (cal/mol K): 32.428
Atomization energy at 0 K (kcal/mol): -1858.2775422041
Atomization energy at 298.15 K (kcal/mol): -1869.641730194
Atomization enthalpy at 298.15 K (kcal/mol): -1880.310638212
Atomization free energy at 298.15 K (kcal/mol): -1731.12162848