Molecule SMILES: OCC1CC2(NC12)C#C
Rotational constants A, B, C (GHz): 5.00455, 0.89174, 0.82441
Dipole moment mu (Debye): 1.8486
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1386.4034
Zero-point vibrational energy (Hartree): 0.146678
Internal energy at 0 K (Hartree): -401.862025
Internal energy at 298.15 K (Hartree): -401.853141
Enthalpy at 298.15 K (Hartree): -401.852196
Free energy at 298.15 K (Hartree): -401.895622
Heat capacity at 298.15 K (cal/mol K): 33.636
Atomization energy at 0 K (kcal/mol): -1746.8118635161
Atomization energy at 298.15 K (kcal/mol): -1757.2354155151
Atomization enthalpy at 298.15 K (kcal/mol): -1767.310700019
Atomization free energy at 298.15 K (kcal/mol): -1625.0167591791