Molecule SMILES: CC(C)c1nnn(n1)C
Rotational constants A, B, C (GHz): 4.08247, 0.97121, 0.95206
Dipole moment mu (Debye): 2.3624
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1358.2291
Zero-point vibrational energy (Hartree): 0.159392
Internal energy at 0 K (Hartree): -415.393415
Internal energy at 298.15 K (Hartree): -415.384029
Enthalpy at 298.15 K (Hartree): -415.383085
Free energy at 298.15 K (Hartree): -415.428607
Heat capacity at 298.15 K (cal/mol K): 33.001
Atomization energy at 0 K (kcal/mol): -1770.441969929
Atomization energy at 298.15 K (kcal/mol): -1781.437810136
Atomization enthalpy at 298.15 K (kcal/mol): -1792.106718154
Atomization free energy at 298.15 K (kcal/mol): -1642.2939644761