Molecule SMILES: COC(C#C)C1CCC1
Rotational constants A, B, C (GHz): 1.98867, 1.36846, 0.85238
Dipole moment mu (Debye): 1.4307
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1386.1429
Zero-point vibrational energy (Hartree): 0.180387
Internal energy at 0 K (Hartree): -387.027224
Internal energy at 298.15 K (Hartree): -387.017277
Enthalpy at 298.15 K (Hartree): -387.016332
Free energy at 298.15 K (Hartree): -387.062644
Heat capacity at 298.15 K (cal/mol K): 36.285
Atomization energy at 0 K (kcal/mol): -1998.737274237
Atomization energy at 298.15 K (kcal/mol): -2011.16006991
Atomization enthalpy at 298.15 K (kcal/mol): -2023.014342429
Atomization free energy at 298.15 K (kcal/mol): -1858.3377830681