Molecule SMILES: CC12CC3N1C2C31CN1
Rotational constants A, B, C (GHz): 3.968, 1.31473, 1.25898
Dipole moment mu (Debye): 1.3065
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1080.9213
Zero-point vibrational energy (Hartree): 0.160408
Internal energy at 0 K (Hartree): -381.987341
Internal energy at 298.15 K (Hartree): -381.979771
Enthalpy at 298.15 K (Hartree): -381.978827
Free energy at 298.15 K (Hartree): -382.018968
Heat capacity at 298.15 K (cal/mol K): 30.473
Atomization energy at 0 K (kcal/mol): -1813.177842865
Atomization energy at 298.15 K (kcal/mol): -1825.3144944341
Atomization enthalpy at 298.15 K (kcal/mol): -1835.983402452
Atomization free energy at 298.15 K (kcal/mol): -1683.408981665