Molecule SMILES: CC1OCCC1CC#C
Rotational constants A, B, C (GHz): 3.03869, 1.05082, 0.84527
Dipole moment mu (Debye): 0.8642
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0531
HOMO-LUMO gap (Hartree): 0.2962
Electronic spatial extent r2 (Bohr^2): 1393.4262
Zero-point vibrational energy (Hartree): 0.181804
Internal energy at 0 K (Hartree): -387.067939
Internal energy at 298.15 K (Hartree): -387.05846
Enthalpy at 298.15 K (Hartree): -387.057516
Free energy at 298.15 K (Hartree): -387.102754
Heat capacity at 298.15 K (cal/mol K): 35.42
Atomization energy at 0 K (kcal/mol): -2024.2863031721
Atomization energy at 298.15 K (kcal/mol): -2037.0027730571
Atomization enthalpy at 298.15 K (kcal/mol): -2048.857673085
Atomization free energy at 298.15 K (kcal/mol): -1883.507169058