Molecule SMILES: CC1N=C2NC3(C)C1C23
Rotational constants A, B, C (GHz): 3.08016, 1.52329, 1.31735
Dipole moment mu (Debye): 3.6587
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1051.7728
Zero-point vibrational energy (Hartree): 0.158231
Internal energy at 0 K (Hartree): -381.942964
Internal energy at 298.15 K (Hartree): -381.934936
Enthalpy at 298.15 K (Hartree): -381.933992
Free energy at 298.15 K (Hartree): -381.974963
Heat capacity at 298.15 K (cal/mol K): 32.065
Atomization energy at 0 K (kcal/mol): -1785.330875972
Atomization energy at 298.15 K (kcal/mol): -1797.180128419
Atomization enthalpy at 298.15 K (kcal/mol): -1807.849036437
Atomization free energy at 298.15 K (kcal/mol): -1655.79544812