Molecule SMILES: CC12C3C1C1(C)N3C21C
Rotational constants A, B, C (GHz): 2.59558, 1.69727, 1.33457
Dipole moment mu (Debye): 1.905
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1067.9824
Zero-point vibrational energy (Hartree): 0.168686
Internal energy at 0 K (Hartree): -365.914228
Internal energy at 298.15 K (Hartree): -365.905372
Enthalpy at 298.15 K (Hartree): -365.904428
Free energy at 298.15 K (Hartree): -365.946976
Heat capacity at 298.15 K (cal/mol K): 34.198
Atomization energy at 0 K (kcal/mol): -1915.902948692
Atomization energy at 298.15 K (kcal/mol): -1928.1218039401
Atomization enthalpy at 298.15 K (kcal/mol): -1939.383707963
Atomization free energy at 298.15 K (kcal/mol): -1780.4601511141