Molecule SMILES: C#CC1(CC2CC2)CO1
Rotational constants A, B, C (GHz): 2.60631, 1.20152, 0.91819
Dipole moment mu (Debye): 1.573
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1309.7646
Zero-point vibrational energy (Hartree): 0.15703
Internal energy at 0 K (Hartree): -385.817053
Internal energy at 298.15 K (Hartree): -385.80791
Enthalpy at 298.15 K (Hartree): -385.806965
Free energy at 298.15 K (Hartree): -385.851449
Heat capacity at 298.15 K (cal/mol K): 34.318
Atomization energy at 0 K (kcal/mol): -1867.1957001121
Atomization energy at 298.15 K (kcal/mol): -1878.3459075331
Atomization enthalpy at 298.15 K (kcal/mol): -1889.014188042
Atomization free energy at 298.15 K (kcal/mol): -1739.5246014991