Molecule SMILES: CC1OCC(C#C)C1C
Rotational constants A, B, C (GHz): 2.1053, 1.50265, 1.2439
Dipole moment mu (Debye): 1.1574
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1150.1684
Zero-point vibrational energy (Hartree): 0.181639
Internal energy at 0 K (Hartree): -387.067853
Internal energy at 298.15 K (Hartree): -387.058346
Enthalpy at 298.15 K (Hartree): -387.057402
Free energy at 298.15 K (Hartree): -387.101967
Heat capacity at 298.15 K (cal/mol K): 36.081
Atomization energy at 0 K (kcal/mol): -2024.2323373981
Atomization energy at 298.15 K (kcal/mol): -2036.931237031
Atomization enthalpy at 298.15 K (kcal/mol): -2048.786137059
Atomization free energy at 298.15 K (kcal/mol): -1883.013319475