Molecule SMILES: CC1NC2C(CO)OC12
Rotational constants A, B, C (GHz): 2.80258, 1.23061, 1.14134
Dipole moment mu (Debye): 3.57
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1185.0862
Zero-point vibrational energy (Hartree): 0.171289
Internal energy at 0 K (Hartree): -440.232693
Internal energy at 298.15 K (Hartree): -440.224002
Enthalpy at 298.15 K (Hartree): -440.223058
Free energy at 298.15 K (Hartree): -440.266208
Heat capacity at 298.15 K (cal/mol K): 33.174
Atomization energy at 0 K (kcal/mol): -1842.390896851
Atomization energy at 298.15 K (kcal/mol): -1854.712036066
Atomization enthalpy at 298.15 K (kcal/mol): -1865.973940089
Atomization free energy at 298.15 K (kcal/mol): -1706.917351332