Molecule SMILES: OCC12CC1(O)C1NC21
Rotational constants A, B, C (GHz): 2.50633, 1.46077, 1.18293
Dipole moment mu (Debye): 3.0679
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1093.5766
Zero-point vibrational energy (Hartree): 0.147524
Internal energy at 0 K (Hartree): -439.006475
Internal energy at 298.15 K (Hartree): -438.998076
Enthalpy at 298.15 K (Hartree): -438.997132
Free energy at 298.15 K (Hartree): -439.039614
Heat capacity at 298.15 K (cal/mol K): 32.331
Atomization energy at 0 K (kcal/mol): -1700.7796858031
Atomization energy at 298.15 K (kcal/mol): -1711.5069521581
Atomization enthalpy at 298.15 K (kcal/mol): -1721.582864171
Atomization free energy at 298.15 K (kcal/mol): -1578.441158672