Molecule SMILES: CC1OC2C3NC3C12C
Rotational constants A, B, C (GHz): 2.13531, 1.8944, 1.53672
Dipole moment mu (Debye): 2.9825
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1007.1242
Zero-point vibrational energy (Hartree): 0.17053
Internal energy at 0 K (Hartree): -403.074064
Internal energy at 298.15 K (Hartree): -403.065864
Enthalpy at 298.15 K (Hartree): -403.06492
Free energy at 298.15 K (Hartree): -403.106152
Heat capacity at 298.15 K (cal/mol K): 32.681
Atomization energy at 0 K (kcal/mol): -1879.5256244531
Atomization energy at 298.15 K (kcal/mol): -1892.155498096
Atomization enthalpy at 298.15 K (kcal/mol): -1903.417402119
Atomization free energy at 298.15 K (kcal/mol): -1743.412647263