Molecule SMILES: CC(C)C1=CC2NC2C1
Rotational constants A, B, C (GHz): 3.49751, 1.01635, 1.00875
Dipole moment mu (Debye): 1.3343
Isotropic polarizability alpha (Bohr^3): 88.21
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1339.4883
Zero-point vibrational energy (Hartree): 0.19494
Internal energy at 0 K (Hartree): -367.204563
Internal energy at 298.15 K (Hartree): -367.195596
Enthalpy at 298.15 K (Hartree): -367.194652
Free energy at 298.15 K (Hartree): -367.238332
Heat capacity at 298.15 K (cal/mol K): 34.806
Atomization energy at 0 K (kcal/mol): -2097.7481542931
Atomization energy at 298.15 K (kcal/mol): -2111.6744615301
Atomization enthalpy at 298.15 K (kcal/mol): -2124.122357563
Atomization free energy at 298.15 K (kcal/mol): -1949.5750816321