Molecule SMILES: O=C1OC2(CC12)C#C
Rotational constants A, B, C (GHz): 5.12123, 1.56002, 1.36261
Dipole moment mu (Debye): 4.1488
Isotropic polarizability alpha (Bohr^3): 62.63
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 864.8396
Zero-point vibrational energy (Hartree): 0.082404
Internal energy at 0 K (Hartree): -381.298242
Internal energy at 298.15 K (Hartree): -381.291586
Enthalpy at 298.15 K (Hartree): -381.290642
Free energy at 298.15 K (Hartree): -381.329066
Heat capacity at 298.15 K (cal/mol K): 25.141
Atomization energy at 0 K (kcal/mol): -1309.8371862401
Atomization energy at 298.15 K (kcal/mol): -1316.326884318
Atomization enthalpy at 298.15 K (kcal/mol): -1322.84544781
Atomization free energy at 298.15 K (kcal/mol): -1228.908605528