Molecule SMILES: COC1C2OCC12C#C
Rotational constants A, B, C (GHz): 2.23347, 1.49483, 1.08219
Dipole moment mu (Debye): 2.0362
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1153.1925
Zero-point vibrational energy (Hartree): 0.133456
Internal energy at 0 K (Hartree): -421.727248
Internal energy at 298.15 K (Hartree): -421.718439
Enthalpy at 298.15 K (Hartree): -421.717495
Free energy at 298.15 K (Hartree): -421.760869
Heat capacity at 298.15 K (cal/mol K): 32.428
Atomization energy at 0 K (kcal/mol): -1674.509021518
Atomization energy at 298.15 K (kcal/mol): -1684.0910839481
Atomization enthalpy at 298.15 K (kcal/mol): -1693.573999956
Atomization free energy at 298.15 K (kcal/mol): -1559.46654153