Molecule SMILES: COC1(C)CC1CC#C
Rotational constants A, B, C (GHz): 3.35213, 0.8805, 0.79824
Dipole moment mu (Debye): 1.6535
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1522.0591
Zero-point vibrational energy (Hartree): 0.178795
Internal energy at 0 K (Hartree): -387.036023
Internal energy at 298.15 K (Hartree): -387.025538
Enthalpy at 298.15 K (Hartree): -387.024594
Free energy at 298.15 K (Hartree): -387.071683
Heat capacity at 298.15 K (cal/mol K): 38.423
Atomization energy at 0 K (kcal/mol): -2004.2587259281
Atomization energy at 298.15 K (kcal/mol): -2016.3439217591
Atomization enthalpy at 298.15 K (kcal/mol): -2028.198821787
Atomization free energy at 298.15 K (kcal/mol): -1864.0098369191