Molecule SMILES: C#CC12C3CCC1OC23
Rotational constants A, B, C (GHz): 3.15365, 1.43326, 1.36458
Dipole moment mu (Debye): 1.2591
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1013.5378
Zero-point vibrational energy (Hartree): 0.136755
Internal energy at 0 K (Hartree): -384.627201
Internal energy at 298.15 K (Hartree): -384.619984
Enthalpy at 298.15 K (Hartree): -384.61904
Free energy at 298.15 K (Hartree): -384.65866
Heat capacity at 298.15 K (cal/mol K): 29.163
Atomization energy at 0 K (kcal/mol): -1748.4044813581
Atomization energy at 298.15 K (kcal/mol): -1758.9861656251
Atomization enthalpy at 298.15 K (kcal/mol): -1768.469081633
Atomization free energy at 298.15 K (kcal/mol): -1632.2613505841