Molecule SMILES: CC12OC3C1NC23
Rotational constants A, B, C (GHz): 4.52509, 3.36889, 2.51927
Dipole moment mu (Debye): 1.046
Isotropic polarizability alpha (Bohr^3): 57.02
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 578.7199
Zero-point vibrational energy (Hartree): 0.113308
Internal energy at 0 K (Hartree): -324.462733
Internal energy at 298.15 K (Hartree): -324.457057
Enthalpy at 298.15 K (Hartree): -324.456113
Free energy at 298.15 K (Hartree): -324.491824
Heat capacity at 298.15 K (cal/mol K): 22.346
Atomization energy at 0 K (kcal/mol): -1304.2912616981
Atomization energy at 298.15 K (kcal/mol): -1313.172396575
Atomization enthalpy at 298.15 K (kcal/mol): -1320.877579586
Atomization free energy at 298.15 K (kcal/mol): -1211.293800389