Molecule SMILES: C#CC1CC1CC1CO1
Rotational constants A, B, C (GHz): 3.75702, 0.82111, 0.72621
Dipole moment mu (Debye): 1.171
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1556.818
Zero-point vibrational energy (Hartree): 0.157501
Internal energy at 0 K (Hartree): -385.819611
Internal energy at 298.15 K (Hartree): -385.810452
Enthalpy at 298.15 K (Hartree): -385.809508
Free energy at 298.15 K (Hartree): -385.854465
Heat capacity at 298.15 K (cal/mol K): 33.875
Atomization energy at 0 K (kcal/mol): -1868.8008681341
Atomization energy at 298.15 K (kcal/mol): -1879.9410354111
Atomization enthalpy at 298.15 K (kcal/mol): -1890.609943429
Atomization free energy at 298.15 K (kcal/mol): -1741.4171686431