Molecule SMILES: C1CN2C1C1C3NC3C21
Rotational constants A, B, C (GHz): 3.11263, 1.78999, 1.69015
Dipole moment mu (Debye): 2.6068
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 901.2484
Zero-point vibrational energy (Hartree): 0.16232
Internal energy at 0 K (Hartree): -381.946537
Internal energy at 298.15 K (Hartree): -381.940051
Enthalpy at 298.15 K (Hartree): -381.939107
Free energy at 298.15 K (Hartree): -381.97699
Heat capacity at 298.15 K (cal/mol K): 27.765
Atomization energy at 0 K (kcal/mol): -1787.572965629
Atomization energy at 298.15 K (kcal/mol): -1800.389836954
Atomization enthalpy at 298.15 K (kcal/mol): -1811.058744972
Atomization free energy at 298.15 K (kcal/mol): -1657.067408863