Molecule SMILES: C#CC12CC(C1)C21CO1
Rotational constants A, B, C (GHz): 2.44682, 1.65629, 1.26569
Dipole moment mu (Debye): 1.7383
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0387
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1039.3193
Zero-point vibrational energy (Hartree): 0.135133
Internal energy at 0 K (Hartree): -384.579528
Internal energy at 298.15 K (Hartree): -384.571868
Enthalpy at 298.15 K (Hartree): -384.570924
Free energy at 298.15 K (Hartree): -384.611443
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1718.489244801
Atomization energy at 298.15 K (kcal/mol): -1728.7929425811
Atomization enthalpy at 298.15 K (kcal/mol): -1738.275858589
Atomization free energy at 298.15 K (kcal/mol): -1602.6322581311