Molecule SMILES: CC12C3C1N1C3C21C
Rotational constants A, B, C (GHz): 3.13646, 2.59445, 1.80334
Dipole moment mu (Debye): 2.0154
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 793.6355
Zero-point vibrational energy (Hartree): 0.141135
Internal energy at 0 K (Hartree): -326.614951
Internal energy at 298.15 K (Hartree): -326.607787
Enthalpy at 298.15 K (Hartree): -326.606842
Free energy at 298.15 K (Hartree): -326.645781
Heat capacity at 298.15 K (cal/mol K): 27.971
Atomization energy at 0 K (kcal/mol): -1632.2946085611
Atomization energy at 298.15 K (kcal/mol): -1642.908923296
Atomization enthalpy at 298.15 K (kcal/mol): -1652.391839304
Atomization free energy at 298.15 K (kcal/mol): -1518.1463288981