Molecule SMILES: CC#CC1C2CC2C1O
Rotational constants A, B, C (GHz): 2.92401, 1.08457, 0.95198
Dipole moment mu (Debye): 1.7394
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1329.2914
Zero-point vibrational energy (Hartree): 0.157986
Internal energy at 0 K (Hartree): -385.835936
Internal energy at 298.15 K (Hartree): -385.826457
Enthalpy at 298.15 K (Hartree): -385.825513
Free energy at 298.15 K (Hartree): -385.871461
Heat capacity at 298.15 K (cal/mol K): 34.164
Atomization energy at 0 K (kcal/mol): -1879.0449525591
Atomization energy at 298.15 K (kcal/mol): -1889.9843169561
Atomization enthalpy at 298.15 K (kcal/mol): -1900.653224974
Atomization free energy at 298.15 K (kcal/mol): -1752.0823116071