Molecule SMILES: CC1C2N3C1C(C)C23C
Rotational constants A, B, C (GHz): 2.56754, 1.55575, 1.17872
Dipole moment mu (Debye): 1.7043
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1166.0353
Zero-point vibrational energy (Hartree): 0.19396
Internal energy at 0 K (Hartree): -367.172349
Internal energy at 298.15 K (Hartree): -367.163407
Enthalpy at 298.15 K (Hartree): -367.162463
Free energy at 298.15 K (Hartree): -367.205245
Heat capacity at 298.15 K (cal/mol K): 34.903
Atomization energy at 0 K (kcal/mol): -2077.533579367
Atomization energy at 298.15 K (kcal/mol): -2091.4755743291
Atomization enthalpy at 298.15 K (kcal/mol): -2103.923470362
Atomization free energy at 298.15 K (kcal/mol): -1928.812691349