Molecule SMILES: CC#CCC1(CC1)CO
Rotational constants A, B, C (GHz): 2.56829, 0.93193, 0.79226
Dipole moment mu (Debye): 1.7458
Isotropic polarizability alpha (Bohr^3): 87.19
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1555.9777
Zero-point vibrational energy (Hartree): 0.18024
Internal energy at 0 K (Hartree): -387.051241
Internal energy at 298.15 K (Hartree): -387.040521
Enthalpy at 298.15 K (Hartree): -387.039577
Free energy at 298.15 K (Hartree): -387.08908
Heat capacity at 298.15 K (cal/mol K): 37.897
Atomization energy at 0 K (kcal/mol): -2013.8081578901
Atomization energy at 298.15 K (kcal/mol): -2025.7458891061
Atomization enthalpy at 298.15 K (kcal/mol): -2037.600789134
Atomization free energy at 298.15 K (kcal/mol): -1874.9266109921