Molecule SMILES: COC1CN2CC12C#C
Rotational constants A, B, C (GHz): 2.11572, 1.61226, 1.09856
Dipole moment mu (Debye): 1.7025
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1149.1337
Zero-point vibrational energy (Hartree): 0.145874
Internal energy at 0 K (Hartree): -401.855221
Internal energy at 298.15 K (Hartree): -401.846347
Enthalpy at 298.15 K (Hartree): -401.845402
Free energy at 298.15 K (Hartree): -401.888893
Heat capacity at 298.15 K (cal/mol K): 33.08
Atomization energy at 0 K (kcal/mol): -1742.54229228
Atomization energy at 298.15 K (kcal/mol): -1752.972119369
Atomization enthalpy at 298.15 K (kcal/mol): -1763.047403873
Atomization free energy at 298.15 K (kcal/mol): -1620.794251118