Molecule SMILES: CC1OC2CC3NC3C12
Rotational constants A, B, C (GHz): 2.74425, 1.74863, 1.37527
Dipole moment mu (Debye): 2.9898
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1009.8191
Zero-point vibrational energy (Hartree): 0.173193
Internal energy at 0 K (Hartree): -403.118448
Internal energy at 298.15 K (Hartree): -403.11093
Enthalpy at 298.15 K (Hartree): -403.109986
Free energy at 298.15 K (Hartree): -403.150185
Heat capacity at 298.15 K (cal/mol K): 30.372
Atomization energy at 0 K (kcal/mol): -1907.3769839091
Atomization energy at 298.15 K (kcal/mol): -1920.43481869
Atomization enthalpy at 298.15 K (kcal/mol): -1931.696722713
Atomization free energy at 298.15 K (kcal/mol): -1771.0437510601