Molecule SMILES: CC1CC(C#C)C2OC12
Rotational constants A, B, C (GHz): 3.36404, 1.19011, 1.02089
Dipole moment mu (Debye): 2.0454
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1219.0239
Zero-point vibrational energy (Hartree): 0.158758
Internal energy at 0 K (Hartree): -385.855249
Internal energy at 298.15 K (Hartree): -385.846753
Enthalpy at 298.15 K (Hartree): -385.845808
Free energy at 298.15 K (Hartree): -385.888252
Heat capacity at 298.15 K (cal/mol K): 32.878
Atomization energy at 0 K (kcal/mol): -1891.1640338761
Atomization energy at 298.15 K (kcal/mol): -1902.7202396201
Atomization enthalpy at 298.15 K (kcal/mol): -1913.388520129
Atomization free energy at 298.15 K (kcal/mol): -1762.6188152261