Molecule SMILES: NC1(C#N)C2OCOC12
Rotational constants A, B, C (GHz): 3.81724, 1.22912, 1.19826
Dipole moment mu (Debye): 2.6591
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1046.2523
Zero-point vibrational energy (Hartree): 0.113396
Internal energy at 0 K (Hartree): -453.915654
Internal energy at 298.15 K (Hartree): -453.907752
Enthalpy at 298.15 K (Hartree): -453.906808
Free energy at 298.15 K (Hartree): -453.948104
Heat capacity at 298.15 K (cal/mol K): 29.163
Atomization energy at 0 K (kcal/mol): -1495.527139484
Atomization energy at 298.15 K (kcal/mol): -1503.899992071
Atomization enthalpy at 298.15 K (kcal/mol): -1512.196916069
Atomization free energy at 298.15 K (kcal/mol): -1392.504594391