Molecule SMILES: CC#CC1C2CCOC12
Rotational constants A, B, C (GHz): 3.01814, 1.08662, 1.00845
Dipole moment mu (Debye): 1.3813
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1297.0784
Zero-point vibrational energy (Hartree): 0.159436
Internal energy at 0 K (Hartree): -385.855066
Internal energy at 298.15 K (Hartree): -385.846118
Enthalpy at 298.15 K (Hartree): -385.845174
Free energy at 298.15 K (Hartree): -385.890459
Heat capacity at 298.15 K (cal/mol K): 32.162
Atomization energy at 0 K (kcal/mol): -1891.0491997291
Atomization energy at 298.15 K (kcal/mol): -1902.3217714051
Atomization enthalpy at 298.15 K (kcal/mol): -1912.990679423
Atomization free energy at 298.15 K (kcal/mol): -1764.0037275891