Molecule SMILES: CC#CC1CC2COC12
Rotational constants A, B, C (GHz): 3.54252, 0.97129, 0.87596
Dipole moment mu (Debye): 1.4946
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1407.6481
Zero-point vibrational energy (Hartree): 0.158747
Internal energy at 0 K (Hartree): -385.829351
Internal energy at 298.15 K (Hartree): -385.820366
Enthalpy at 298.15 K (Hartree): -385.819422
Free energy at 298.15 K (Hartree): -385.865241
Heat capacity at 298.15 K (cal/mol K): 32.04
Atomization energy at 0 K (kcal/mol): -1874.912805794
Atomization energy at 298.15 K (kcal/mol): -1886.1621596371
Atomization enthalpy at 298.15 K (kcal/mol): -1896.831067655
Atomization free energy at 298.15 K (kcal/mol): -1748.1792056271