Molecule SMILES: CCC12OCC1C1NC21
Rotational constants A, B, C (GHz): 2.60522, 1.63652, 1.30135
Dipole moment mu (Debye): 2.9426
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1063.6776
Zero-point vibrational energy (Hartree): 0.171323
Internal energy at 0 K (Hartree): -403.07203
Internal energy at 298.15 K (Hartree): -403.064013
Enthalpy at 298.15 K (Hartree): -403.063069
Free energy at 298.15 K (Hartree): -403.10441
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1878.2492711471
Atomization energy at 298.15 K (kcal/mol): -1890.993978937
Atomization enthalpy at 298.15 K (kcal/mol): -1902.25588296
Atomization free energy at 298.15 K (kcal/mol): -1742.319526585