Molecule SMILES: C#CC1(CCC1)C1CO1
Rotational constants A, B, C (GHz): 2.18601, 1.55948, 1.11808
Dipole moment mu (Debye): 1.0601
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1151.3624
Zero-point vibrational energy (Hartree): 0.158011
Internal energy at 0 K (Hartree): -385.820432
Internal energy at 298.15 K (Hartree): -385.811644
Enthalpy at 298.15 K (Hartree): -385.8107
Free energy at 298.15 K (Hartree): -385.853982
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -1869.316053023
Atomization energy at 298.15 K (kcal/mol): -1880.6890261391
Atomization enthalpy at 298.15 K (kcal/mol): -1891.357934157
Atomization free energy at 298.15 K (kcal/mol): -1741.114081796