Molecule SMILES: C1CN1C12C3C4C3C1C24
Rotational constants A, B, C (GHz): 4.29331, 1.33584, 1.31782
Dipole moment mu (Debye): 1.1318
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1028.1006
Zero-point vibrational energy (Hartree): 0.14757
Internal energy at 0 K (Hartree): -364.659679
Internal energy at 298.15 K (Hartree): -364.652664
Enthalpy at 298.15 K (Hartree): -364.65172
Free energy at 298.15 K (Hartree): -364.691203
Heat capacity at 298.15 K (cal/mol K): 28.581
Atomization energy at 0 K (kcal/mol): -1756.513780165
Atomization energy at 298.15 K (kcal/mol): -1768.1107739941
Atomization enthalpy at 298.15 K (kcal/mol): -1778.186686007
Atomization free energy at 298.15 K (kcal/mol): -1633.673873343