Molecule SMILES: OCC1CC2NC(=O)C12
Rotational constants A, B, C (GHz): 2.70478, 1.34423, 1.04971
Dipole moment mu (Debye): 2.375
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1153.8851
Zero-point vibrational energy (Hartree): 0.148301
Internal energy at 0 K (Hartree): -439.083047
Internal energy at 298.15 K (Hartree): -439.074695
Enthalpy at 298.15 K (Hartree): -439.073751
Free energy at 298.15 K (Hartree): -439.11643
Heat capacity at 298.15 K (cal/mol K): 31.303
Atomization energy at 0 K (kcal/mol): -1748.8293049511
Atomization energy at 298.15 K (kcal/mol): -1759.586064229
Atomization enthalpy at 298.15 K (kcal/mol): -1769.661976242
Atomization free energy at 298.15 K (kcal/mol): -1626.643890016