Molecule SMILES: CC(C)N=c1[nH]nn[nH]1
Rotational constants A, B, C (GHz): 4.35503, 0.92181, 0.85012
Dipole moment mu (Debye): 1.2625
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1393.7541
Zero-point vibrational energy (Hartree): 0.147014
Internal energy at 0 K (Hartree): -431.419512
Internal energy at 298.15 K (Hartree): -431.410139
Enthalpy at 298.15 K (Hartree): -431.409195
Free energy at 298.15 K (Hartree): -431.45438
Heat capacity at 298.15 K (cal/mol K): 33.52
Atomization energy at 0 K (kcal/mol): -1638.213900958
Atomization energy at 298.15 K (kcal/mol): -1648.328718529
Atomization enthalpy at 298.15 K (kcal/mol): -1658.404630542
Atomization free energy at 298.15 K (kcal/mol): -1516.239956556