Molecule SMILES: C#CC1(CC1)CO
Rotational constants A, B, C (GHz): 2.92428, 2.82991, 1.71115
Dipole moment mu (Debye): 1.3442
Isotropic polarizability alpha (Bohr^3): 63.4
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 758.8998
Zero-point vibrational energy (Hartree): 0.123562
Internal energy at 0 K (Hartree): -308.46607
Internal energy at 298.15 K (Hartree): -308.458518
Enthalpy at 298.15 K (Hartree): -308.457574
Free energy at 298.15 K (Hartree): -308.497475
Heat capacity at 298.15 K (cal/mol K): 27.969
Atomization energy at 0 K (kcal/mol): -1454.989430575
Atomization energy at 298.15 K (kcal/mol): -1463.582538821
Atomization enthalpy at 298.15 K (kcal/mol): -1471.880717837
Atomization free energy at 298.15 K (kcal/mol): -1357.066651125