Molecule SMILES: CCCN1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.98194, 0.94432, 0.86742
Dipole moment mu (Debye): 2.2103
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1435.1879
Zero-point vibrational energy (Hartree): 0.181866
Internal energy at 0 K (Hartree): -383.155085
Internal energy at 298.15 K (Hartree): -383.146359
Enthalpy at 298.15 K (Hartree): -383.145414
Free energy at 298.15 K (Hartree): -383.189035
Heat capacity at 298.15 K (cal/mol K): 33.634
Atomization energy at 0 K (kcal/mol): -1918.096092647
Atomization energy at 298.15 K (kcal/mol): -1931.2844493001
Atomization enthalpy at 298.15 K (kcal/mol): -1943.138721819
Atomization free energy at 298.15 K (kcal/mol): -1776.413973082