Molecule SMILES: OC1C(O)C11CC2NC12
Rotational constants A, B, C (GHz): 3.18414, 1.26396, 1.15522
Dipole moment mu (Debye): 1.4008
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1114.1587
Zero-point vibrational energy (Hartree): 0.14729
Internal energy at 0 K (Hartree): -438.998754
Internal energy at 298.15 K (Hartree): -438.990538
Enthalpy at 298.15 K (Hartree): -438.989594
Free energy at 298.15 K (Hartree): -439.031381
Heat capacity at 298.15 K (cal/mol K): 32.065
Atomization energy at 0 K (kcal/mol): -1695.9346888141
Atomization energy at 298.15 K (kcal/mol): -1706.776789316
Atomization enthalpy at 298.15 K (kcal/mol): -1716.852701329
Atomization free energy at 298.15 K (kcal/mol): -1573.2748770751