Molecule SMILES: CC1CC(CCC#C)O1
Rotational constants A, B, C (GHz): 4.27034, 0.69008, 0.66468
Dipole moment mu (Debye): 1.9752
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1761.8615
Zero-point vibrational energy (Hartree): 0.180376
Internal energy at 0 K (Hartree): -387.050923
Internal energy at 298.15 K (Hartree): -387.041004
Enthalpy at 298.15 K (Hartree): -387.04006
Free energy at 298.15 K (Hartree): -387.086672
Heat capacity at 298.15 K (cal/mol K): 36.309
Atomization energy at 0 K (kcal/mol): -2013.6086100281
Atomization energy at 298.15 K (kcal/mol): -2026.0489759531
Atomization enthalpy at 298.15 K (kcal/mol): -2037.903875981
Atomization free energy at 298.15 K (kcal/mol): -1873.4155693201