Molecule SMILES: C1OC2C1N1C3CC1C23
Rotational constants A, B, C (GHz): 4.17832, 1.61927, 1.51938
Dipole moment mu (Debye): 1.2784
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 910.2903
Zero-point vibrational energy (Hartree): 0.150918
Internal energy at 0 K (Hartree): -401.861327
Internal energy at 298.15 K (Hartree): -401.855298
Enthalpy at 298.15 K (Hartree): -401.854353
Free energy at 298.15 K (Hartree): -401.891504
Heat capacity at 298.15 K (cal/mol K): 25.645
Atomization energy at 0 K (kcal/mol): -1746.373862234
Atomization energy at 298.15 K (kcal/mol): -1758.588952428
Atomization enthalpy at 298.15 K (kcal/mol): -1768.664236932
Atomization free energy at 298.15 K (kcal/mol): -1622.432677117