Molecule SMILES: CC1(C)C2C3NC3CN12
Rotational constants A, B, C (GHz): 3.13611, 1.4158, 1.33953
Dipole moment mu (Debye): 2.086
Isotropic polarizability alpha (Bohr^3): 82.34
HOMO energy (Hartree): -0.2104
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.2801
Electronic spatial extent r2 (Bohr^2): 1081.1642
Zero-point vibrational energy (Hartree): 0.183609
Internal energy at 0 K (Hartree): -383.22235
Internal energy at 298.15 K (Hartree): -383.214103
Enthalpy at 298.15 K (Hartree): -383.213159
Free energy at 298.15 K (Hartree): -383.254484
Heat capacity at 298.15 K (cal/mol K): 33.256
Atomization energy at 0 K (kcal/mol): -1960.305485532
Atomization energy at 298.15 K (kcal/mol): -1973.7944189961
Atomization enthalpy at 298.15 K (kcal/mol): -1985.649319024
Atomization free energy at 298.15 K (kcal/mol): -1817.4838096231