Molecule SMILES: C1CN1C1C2C3CN2C13
Rotational constants A, B, C (GHz): 4.95964, 1.18693, 1.13129
Dipole moment mu (Debye): 1.9938
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1127.875
Zero-point vibrational energy (Hartree): 0.160579
Internal energy at 0 K (Hartree): -381.924644
Internal energy at 298.15 K (Hartree): -381.917509
Enthalpy at 298.15 K (Hartree): -381.916565
Free energy at 298.15 K (Hartree): -381.956408
Heat capacity at 298.15 K (cal/mol K): 28.531
Atomization energy at 0 K (kcal/mol): -1773.834911092
Atomization energy at 298.15 K (kcal/mol): -1786.2445290761
Atomization enthalpy at 298.15 K (kcal/mol): -1796.913437094
Atomization free energy at 298.15 K (kcal/mol): -1644.152018625