Molecule SMILES: CC(C)C1=CCC2NC12
Rotational constants A, B, C (GHz): 2.97767, 1.17382, 1.05879
Dipole moment mu (Debye): 1.4078
Isotropic polarizability alpha (Bohr^3): 88.19
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1279.6225
Zero-point vibrational energy (Hartree): 0.19495
Internal energy at 0 K (Hartree): -367.204928
Internal energy at 298.15 K (Hartree): -367.195947
Enthalpy at 298.15 K (Hartree): -367.195003
Free energy at 298.15 K (Hartree): -367.238628
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -2097.9771950781
Atomization energy at 298.15 K (kcal/mol): -2111.8947171891
Atomization enthalpy at 298.15 K (kcal/mol): -2124.342613222
Atomization free energy at 298.15 K (kcal/mol): -1949.7608242961