Molecule SMILES: CC1NC11CC2NC12C
Rotational constants A, B, C (GHz): 2.78937, 1.34697, 1.15311
Dipole moment mu (Debye): 2.2214
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1183.4147
Zero-point vibrational energy (Hartree): 0.182192
Internal energy at 0 K (Hartree): -383.206216
Internal energy at 298.15 K (Hartree): -383.197234
Enthalpy at 298.15 K (Hartree): -383.19629
Free energy at 298.15 K (Hartree): -383.239456
Heat capacity at 298.15 K (cal/mol K): 34.813
Atomization energy at 0 K (kcal/mol): -1950.181255326
Atomization energy at 298.15 K (kcal/mol): -1963.208969675
Atomization enthalpy at 298.15 K (kcal/mol): -1975.063869703
Atomization free energy at 298.15 K (kcal/mol): -1808.0536043711