Molecule SMILES: CCC1C2C3CN3C12
Rotational constants A, B, C (GHz): 4.57155, 1.44875, 1.31984
Dipole moment mu (Debye): 1.67
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1008.9989
Zero-point vibrational energy (Hartree): 0.166198
Internal energy at 0 K (Hartree): -327.827648
Internal energy at 298.15 K (Hartree): -327.820241
Enthalpy at 298.15 K (Hartree): -327.819297
Free energy at 298.15 K (Hartree): -327.859418
Heat capacity at 298.15 K (cal/mol K): 29.025
Atomization energy at 0 K (kcal/mol): -1765.4212704201
Atomization energy at 298.15 K (kcal/mol): -1777.6602059561
Atomization enthalpy at 298.15 K (kcal/mol): -1788.329741483
Atomization free energy at 298.15 K (kcal/mol): -1638.4918874451