Molecule SMILES: CC(C)C12NC1CC=C2
Rotational constants A, B, C (GHz): 3.11459, 1.27167, 1.08917
Dipole moment mu (Debye): 1.6579
Isotropic polarizability alpha (Bohr^3): 86.75
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1225.6367
Zero-point vibrational energy (Hartree): 0.194739
Internal energy at 0 K (Hartree): -367.202991
Internal energy at 298.15 K (Hartree): -367.194116
Enthalpy at 298.15 K (Hartree): -367.193171
Free energy at 298.15 K (Hartree): -367.236241
Heat capacity at 298.15 K (cal/mol K): 35.002
Atomization energy at 0 K (kcal/mol): -2096.761710145
Atomization energy at 298.15 K (kcal/mol): -2110.7457482101
Atomization enthalpy at 298.15 K (kcal/mol): -2123.193016734
Atomization free energy at 298.15 K (kcal/mol): -1948.2629603131