Molecule SMILES: CC1OC23CN(C2)C13
Rotational constants A, B, C (GHz): 4.54736, 1.85782, 1.72979
Dipole moment mu (Debye): 0.5738
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 819.0777
Zero-point vibrational energy (Hartree): 0.142112
Internal energy at 0 K (Hartree): -363.684288
Internal energy at 298.15 K (Hartree): -363.677599
Enthalpy at 298.15 K (Hartree): -363.676655
Free energy at 298.15 K (Hartree): -363.714681
Heat capacity at 298.15 K (cal/mol K): 27.018
Atomization energy at 0 K (kcal/mol): -1539.128347331
Atomization energy at 298.15 K (kcal/mol): -1550.040101332
Atomization enthalpy at 298.15 K (kcal/mol): -1559.523644849
Atomization free energy at 298.15 K (kcal/mol): -1424.449822563