Molecule SMILES: CCC12OC1C1NC21C
Rotational constants A, B, C (GHz): 2.48716, 1.57714, 1.18381
Dipole moment mu (Debye): 3.353
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1127.9072
Zero-point vibrational energy (Hartree): 0.168841
Internal energy at 0 K (Hartree): -403.058556
Internal energy at 298.15 K (Hartree): -403.049634
Enthalpy at 298.15 K (Hartree): -403.04869
Free energy at 298.15 K (Hartree): -403.091964
Heat capacity at 298.15 K (cal/mol K): 34.279
Atomization energy at 0 K (kcal/mol): -1869.7942148811
Atomization energy at 298.15 K (kcal/mol): -1881.9710270261
Atomization enthalpy at 298.15 K (kcal/mol): -1893.232931049
Atomization free energy at 298.15 K (kcal/mol): -1734.5095495711