Molecule SMILES: CC12CC1(C#C)C1OC21
Rotational constants A, B, C (GHz): 2.43568, 1.63813, 1.34482
Dipole moment mu (Debye): 2.0739
Isotropic polarizability alpha (Bohr^3): 79.3
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1023.5034
Zero-point vibrational energy (Hartree): 0.133901
Internal energy at 0 K (Hartree): -384.602978
Internal energy at 298.15 K (Hartree): -384.594775
Enthalpy at 298.15 K (Hartree): -384.59383
Free energy at 298.15 K (Hartree): -384.635387
Heat capacity at 298.15 K (cal/mol K): 31.969
Atomization energy at 0 K (kcal/mol): -1733.2043308511
Atomization energy at 298.15 K (kcal/mol): -1743.1672912441
Atomization enthalpy at 298.15 K (kcal/mol): -1752.649579743
Atomization free energy at 298.15 K (kcal/mol): -1617.6573336271