Molecule SMILES: OCC1(CC2NC12)C#C
Rotational constants A, B, C (GHz): 2.30769, 1.5143, 1.14052
Dipole moment mu (Debye): 2.7057
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1119.753
Zero-point vibrational energy (Hartree): 0.146474
Internal energy at 0 K (Hartree): -401.854237
Internal energy at 298.15 K (Hartree): -401.845431
Enthalpy at 298.15 K (Hartree): -401.844487
Free energy at 298.15 K (Hartree): -401.887481
Heat capacity at 298.15 K (cal/mol K): 33.725
Atomization energy at 0 K (kcal/mol): -1741.9248234241
Atomization energy at 298.15 K (kcal/mol): -1752.3973211251
Atomization enthalpy at 298.15 K (kcal/mol): -1762.473233138
Atomization free energy at 298.15 K (kcal/mol): -1619.9082084101