Molecule SMILES: CC(C#C)C1OC1(C)C
Rotational constants A, B, C (GHz): 2.41833, 1.10265, 0.92976
Dipole moment mu (Debye): 1.2558
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1389.5497
Zero-point vibrational energy (Hartree): 0.178206
Internal energy at 0 K (Hartree): -387.052904
Internal energy at 298.15 K (Hartree): -387.042235
Enthalpy at 298.15 K (Hartree): -387.041291
Free energy at 298.15 K (Hartree): -387.088605
Heat capacity at 298.15 K (cal/mol K): 39.16
Atomization energy at 0 K (kcal/mol): -2014.8517053571
Atomization energy at 298.15 K (kcal/mol): -2026.8214395321
Atomization enthalpy at 298.15 K (kcal/mol): -2038.67633956
Atomization free energy at 298.15 K (kcal/mol): -1874.628544217