Molecule SMILES: CN1C(C2CN2)C1(C)C
Rotational constants A, B, C (GHz): 2.46257, 1.14668, 0.99958
Dipole moment mu (Debye): 1.5029
Isotropic polarizability alpha (Bohr^3): 87.68
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1353.2326
Zero-point vibrational energy (Hartree): 0.204202
Internal energy at 0 K (Hartree): -384.415212
Internal energy at 298.15 K (Hartree): -384.404851
Enthalpy at 298.15 K (Hartree): -384.403907
Free energy at 298.15 K (Hartree): -384.450418
Heat capacity at 298.15 K (cal/mol K): 38.394
Atomization energy at 0 K (kcal/mol): -2080.985506376
Atomization energy at 298.15 K (kcal/mol): -2094.9249913021
Atomization enthalpy at 298.15 K (kcal/mol): -2107.96588334
Atomization free energy at 298.15 K (kcal/mol): -1926.720576343