Molecule SMILES: C#CC12COCCC1N2
Rotational constants A, B, C (GHz): 3.24395, 1.31684, 1.13168
Dipole moment mu (Debye): 2.1017
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1116.8002
Zero-point vibrational energy (Hartree): 0.14901
Internal energy at 0 K (Hartree): -401.891972
Internal energy at 298.15 K (Hartree): -401.884064
Enthalpy at 298.15 K (Hartree): -401.88312
Free energy at 298.15 K (Hartree): -401.924206
Heat capacity at 298.15 K (cal/mol K): 31.085
Atomization energy at 0 K (kcal/mol): -1765.6038755391
Atomization energy at 298.15 K (kcal/mol): -1776.6398763221
Atomization enthalpy at 298.15 K (kcal/mol): -1786.715788335
Atomization free energy at 298.15 K (kcal/mol): -1642.9534764351