Molecule SMILES: OCC12CC1C1NC21
Rotational constants A, B, C (GHz): 4.16379, 1.63115, 1.4527
Dipole moment mu (Debye): 1.4699
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 902.1528
Zero-point vibrational energy (Hartree): 0.142537
Internal energy at 0 K (Hartree): -363.764927
Internal energy at 298.15 K (Hartree): -363.757754
Enthalpy at 298.15 K (Hartree): -363.75681
Free energy at 298.15 K (Hartree): -363.796277
Heat capacity at 298.15 K (cal/mol K): 28.18
Atomization energy at 0 K (kcal/mol): -1589.7300455821
Atomization energy at 298.15 K (kcal/mol): -1600.338085227
Atomization enthalpy at 298.15 K (kcal/mol): -1609.8216287439
Atomization free energy at 298.15 K (kcal/mol): -1475.652046927