Molecule SMILES: CC(=NC)OC(=O)N
Rotational constants A, B, C (GHz): 3.95325, 1.36021, 1.02486
Dipole moment mu (Debye): 4.5253
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1115.4679
Zero-point vibrational energy (Hartree): 0.127959
Internal energy at 0 K (Hartree): -417.109984
Internal energy at 298.15 K (Hartree): -417.100593
Enthalpy at 298.15 K (Hartree): -417.099649
Free energy at 298.15 K (Hartree): -417.145762
Heat capacity at 298.15 K (cal/mol K): 31.745
Atomization energy at 0 K (kcal/mol): -1520.976394488
Atomization energy at 298.15 K (kcal/mol): -1529.302811409
Atomization enthalpy at 298.15 K (kcal/mol): -1538.193358921
Atomization free energy at 298.15 K (kcal/mol): -1415.79835598