Molecule SMILES: OCC12CNC1CO2
Rotational constants A, B, C (GHz): 3.63362, 1.82953, 1.49125
Dipole moment mu (Debye): 2.5069
Isotropic polarizability alpha (Bohr^3): 63.66
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 877.7505
Zero-point vibrational energy (Hartree): 0.143006
Internal energy at 0 K (Hartree): -400.938844
Internal energy at 298.15 K (Hartree): -400.931435
Enthalpy at 298.15 K (Hartree): -400.930491
Free energy at 298.15 K (Hartree): -400.970696
Heat capacity at 298.15 K (cal/mol K): 27.936
Atomization energy at 0 K (kcal/mol): -1562.188675572
Atomization energy at 298.15 K (kcal/mol): -1572.6479955841
Atomization enthalpy at 298.15 K (kcal/mol): -1582.131539101
Atomization free energy at 298.15 K (kcal/mol): -1448.169662763