Molecule SMILES: C#CC1CC2CC(C2)O1
Rotational constants A, B, C (GHz): 3.27819, 1.37746, 1.31866
Dipole moment mu (Debye): 1.5382
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1052.0386
Zero-point vibrational energy (Hartree): 0.160566
Internal energy at 0 K (Hartree): -385.837874
Internal energy at 298.15 K (Hartree): -385.830262
Enthalpy at 298.15 K (Hartree): -385.829318
Free energy at 298.15 K (Hartree): -385.869742
Heat capacity at 298.15 K (cal/mol K): 30.88
Atomization energy at 0 K (kcal/mol): -1880.2610650011
Atomization energy at 298.15 K (kcal/mol): -1892.3719887011
Atomization enthalpy at 298.15 K (kcal/mol): -1903.040896719
Atomization free energy at 298.15 K (kcal/mol): -1751.003623636