Molecule SMILES: C1NC1C12C3CN1CC23
Rotational constants A, B, C (GHz): 3.77777, 1.30973, 1.24158
Dipole moment mu (Debye): 1.1308
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1082.472
Zero-point vibrational energy (Hartree): 0.161714
Internal energy at 0 K (Hartree): -381.960143
Internal energy at 298.15 K (Hartree): -381.952838
Enthalpy at 298.15 K (Hartree): -381.951894
Free energy at 298.15 K (Hartree): -381.992311
Heat capacity at 298.15 K (cal/mol K): 28.918
Atomization energy at 0 K (kcal/mol): -1796.1108530831
Atomization energy at 298.15 K (kcal/mol): -1808.413794537
Atomization enthalpy at 298.15 K (kcal/mol): -1819.082702555
Atomization free energy at 298.15 K (kcal/mol): -1666.681474252