Molecule SMILES: CC12NC1C1(CO)OC21
Rotational constants A, B, C (GHz): 3.82953, 1.1213, 1.08746
Dipole moment mu (Debye): 3.2413
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1186.4114
Zero-point vibrational energy (Hartree): 0.145855
Internal energy at 0 K (Hartree): -438.981119
Internal energy at 298.15 K (Hartree): -438.972689
Enthalpy at 298.15 K (Hartree): -438.971745
Free energy at 298.15 K (Hartree): -439.013891
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1684.868567599
Atomization energy at 298.15 K (kcal/mol): -1695.5763811751
Atomization enthalpy at 298.15 K (kcal/mol): -1705.652293188
Atomization free energy at 298.15 K (kcal/mol): -1562.299744665