Molecule SMILES: OC1CN2C(CC#C)C12
Rotational constants A, B, C (GHz): 3.11522, 1.13228, 1.0464
Dipole moment mu (Debye): 2.1953
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1207.5502
Zero-point vibrational energy (Hartree): 0.1467
Internal energy at 0 K (Hartree): -401.855066
Internal energy at 298.15 K (Hartree): -401.846399
Enthalpy at 298.15 K (Hartree): -401.845455
Free energy at 298.15 K (Hartree): -401.888726
Heat capacity at 298.15 K (cal/mol K): 32.997
Atomization energy at 0 K (kcal/mol): -1742.445028385
Atomization energy at 298.15 K (kcal/mol): -1753.004749837
Atomization enthalpy at 298.15 K (kcal/mol): -1763.08066185
Atomization free energy at 298.15 K (kcal/mol): -1620.6894571151