Molecule SMILES: COC1C(C)C1C#C
Rotational constants A, B, C (GHz): 2.28309, 2.03099, 1.39279
Dipole moment mu (Debye): 1.033
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 983.2233
Zero-point vibrational energy (Hartree): 0.151047
Internal energy at 0 K (Hartree): -347.747002
Internal energy at 298.15 K (Hartree): -347.737876
Enthalpy at 298.15 K (Hartree): -347.736932
Free energy at 298.15 K (Hartree): -347.780465
Heat capacity at 298.15 K (cal/mol K): 32.983
Atomization energy at 0 K (kcal/mol): -1727.086118101
Atomization energy at 298.15 K (kcal/mol): -1737.357812922
Atomization enthalpy at 298.15 K (kcal/mol): -1747.434352444
Atomization free energy at 298.15 K (kcal/mol): -1607.956671996