Molecule SMILES: COC1(CC1C)C#C
Rotational constants A, B, C (GHz): 2.65014, 1.80356, 1.32186
Dipole moment mu (Debye): 0.9092
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1009.4173
Zero-point vibrational energy (Hartree): 0.150511
Internal energy at 0 K (Hartree): -347.747439
Internal energy at 298.15 K (Hartree): -347.738291
Enthalpy at 298.15 K (Hartree): -347.737347
Free energy at 298.15 K (Hartree): -347.780723
Heat capacity at 298.15 K (cal/mol K): 33.522
Atomization energy at 0 K (kcal/mol): -1727.360339534
Atomization energy at 298.15 K (kcal/mol): -1737.618229157
Atomization enthalpy at 298.15 K (kcal/mol): -1747.694768679
Atomization free energy at 298.15 K (kcal/mol): -1608.118569318