Molecule SMILES: COC1C2CC1C2C#C
Rotational constants A, B, C (GHz): 2.8556, 1.22016, 0.97709
Dipole moment mu (Debye): 0.86
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1254.9806
Zero-point vibrational energy (Hartree): 0.158317
Internal energy at 0 K (Hartree): -385.792215
Internal energy at 298.15 K (Hartree): -385.783645
Enthalpy at 298.15 K (Hartree): -385.7827
Free energy at 298.15 K (Hartree): -385.825541
Heat capacity at 298.15 K (cal/mol K): 32.762
Atomization energy at 0 K (kcal/mol): -1851.60963157
Atomization energy at 298.15 K (kcal/mol): -1863.1194016481
Atomization enthalpy at 298.15 K (kcal/mol): -1873.787682157
Atomization free energy at 298.15 K (kcal/mol): -1723.267098327