Molecule SMILES: CC1C2C3C4N1C2C34C
Rotational constants A, B, C (GHz): 4.33682, 1.36402, 1.33836
Dipole moment mu (Debye): 1.5571
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1057.5074
Zero-point vibrational energy (Hartree): 0.171543
Internal energy at 0 K (Hartree): -365.928714
Internal energy at 298.15 K (Hartree): -365.921081
Enthalpy at 298.15 K (Hartree): -365.920137
Free energy at 298.15 K (Hartree): -365.960307
Heat capacity at 298.15 K (cal/mol K): 30.894
Atomization energy at 0 K (kcal/mol): -1924.9930440661
Atomization energy at 298.15 K (kcal/mol): -1937.9793428211
Atomization enthalpy at 298.15 K (kcal/mol): -1949.241246844
Atomization free energy at 298.15 K (kcal/mol): -1788.8254735931