Molecule SMILES: CC1CC23COCC12N3
Rotational constants A, B, C (GHz): 2.7908, 1.59621, 1.38906
Dipole moment mu (Debye): 3.035
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1028.9328
Zero-point vibrational energy (Hartree): 0.172849
Internal energy at 0 K (Hartree): -403.09776
Internal energy at 298.15 K (Hartree): -403.090067
Enthalpy at 298.15 K (Hartree): -403.089123
Free energy at 298.15 K (Hartree): -403.12956
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1894.3950777171
Atomization energy at 298.15 K (kcal/mol): -1907.343098423
Atomization enthalpy at 298.15 K (kcal/mol): -1918.605002446
Atomization free energy at 298.15 K (kcal/mol): -1758.1013779351