Molecule SMILES: CC1CC2(OC12C)C#C
Rotational constants A, B, C (GHz): 3.01727, 1.28161, 1.05523
Dipole moment mu (Debye): 1.8961
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1204.1949
Zero-point vibrational energy (Hartree): 0.156004
Internal energy at 0 K (Hartree): -385.835158
Internal energy at 298.15 K (Hartree): -385.825801
Enthalpy at 298.15 K (Hartree): -385.824857
Free energy at 298.15 K (Hartree): -385.868773
Heat capacity at 298.15 K (cal/mol K): 35.506
Atomization energy at 0 K (kcal/mol): -1878.556750557
Atomization energy at 298.15 K (kcal/mol): -1889.5726710521
Atomization enthalpy at 298.15 K (kcal/mol): -1900.24157907
Atomization free energy at 298.15 K (kcal/mol): -1750.395567415