Molecule SMILES: C#CC12CCC3C(O1)C23
Rotational constants A, B, C (GHz): 3.50161, 1.53259, 1.31839
Dipole moment mu (Debye): 1.7875
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 990.2117
Zero-point vibrational energy (Hartree): 0.136343
Internal energy at 0 K (Hartree): -384.621221
Internal energy at 298.15 K (Hartree): -384.61405
Enthalpy at 298.15 K (Hartree): -384.613106
Free energy at 298.15 K (Hartree): -384.652516
Heat capacity at 298.15 K (cal/mol K): 29.286
Atomization energy at 0 K (kcal/mol): -1744.6519775381
Atomization energy at 298.15 K (kcal/mol): -1755.2625272191
Atomization enthalpy at 298.15 K (kcal/mol): -1764.745443227
Atomization free energy at 298.15 K (kcal/mol): -1628.4059352881