Molecule SMILES: NC(=O)N1C2COCC12
Rotational constants A, B, C (GHz): 2.7462, 1.60891, 1.48231
Dipole moment mu (Debye): 3.7709
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 960.1326
Zero-point vibrational energy (Hartree): 0.13789
Internal energy at 0 K (Hartree): -455.157616
Internal energy at 298.15 K (Hartree): -455.149899
Enthalpy at 298.15 K (Hartree): -455.148955
Free energy at 298.15 K (Hartree): -455.189814
Heat capacity at 298.15 K (cal/mol K): 29.651
Atomization energy at 0 K (kcal/mol): -1647.017852228
Atomization energy at 298.15 K (kcal/mol): -1657.2838994681
Atomization enthalpy at 298.15 K (kcal/mol): -1666.766815476
Atomization free energy at 298.15 K (kcal/mol): -1530.466213095