Molecule SMILES: C1NC11C2CN3CC2C13
Rotational constants A, B, C (GHz): 3.95402, 1.52436, 1.41556
Dipole moment mu (Debye): 0.5091
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 972.4261
Zero-point vibrational energy (Hartree): 0.16293
Internal energy at 0 K (Hartree): -381.973187
Internal energy at 298.15 K (Hartree): -381.966708
Enthalpy at 298.15 K (Hartree): -381.965764
Free energy at 298.15 K (Hartree): -382.003731
Heat capacity at 298.15 K (cal/mol K): 27.651
Atomization energy at 0 K (kcal/mol): -1804.296080479
Atomization energy at 298.15 K (kcal/mol): -1817.117344367
Atomization enthalpy at 298.15 K (kcal/mol): -1827.786252385
Atomization free energy at 298.15 K (kcal/mol): -1673.847627032