Molecule SMILES: NC1C(=O)OCC11CN1
Rotational constants A, B, C (GHz): 2.74319, 1.56351, 1.12263
Dipole moment mu (Debye): 2.2257
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1065.7365
Zero-point vibrational energy (Hartree): 0.13807
Internal energy at 0 K (Hartree): -455.150636
Internal energy at 298.15 K (Hartree): -455.142594
Enthalpy at 298.15 K (Hartree): -455.14165
Free energy at 298.15 K (Hartree): -455.183327
Heat capacity at 298.15 K (cal/mol K): 30.361
Atomization energy at 0 K (kcal/mol): -1642.6378394081
Atomization energy at 298.15 K (kcal/mol): -1652.699946223
Atomization enthalpy at 298.15 K (kcal/mol): -1662.182862231
Atomization free energy at 298.15 K (kcal/mol): -1526.395562212