Molecule SMILES: C#CC1CCCC2OC12
Rotational constants A, B, C (GHz): 3.11353, 1.33586, 1.04319
Dipole moment mu (Debye): 2.0546
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1168.8679
Zero-point vibrational energy (Hartree): 0.160182
Internal energy at 0 K (Hartree): -385.856079
Internal energy at 298.15 K (Hartree): -385.847993
Enthalpy at 298.15 K (Hartree): -385.847049
Free energy at 298.15 K (Hartree): -385.888644
Heat capacity at 298.15 K (cal/mol K): 31.755
Atomization energy at 0 K (kcal/mol): -1891.6848663461
Atomization energy at 298.15 K (kcal/mol): -1903.4983507801
Atomization enthalpy at 298.15 K (kcal/mol): -1914.167258798
Atomization free energy at 298.15 K (kcal/mol): -1762.8647987541