Molecule SMILES: CC1=CC2(C)NC2(C)C1
Rotational constants A, B, C (GHz): 2.67413, 1.38016, 1.0736
Dipole moment mu (Debye): 1.4992
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1242.9352
Zero-point vibrational energy (Hartree): 0.19319
Internal energy at 0 K (Hartree): -367.218576
Internal energy at 298.15 K (Hartree): -367.209151
Enthalpy at 298.15 K (Hartree): -367.208207
Free energy at 298.15 K (Hartree): -367.251903
Heat capacity at 298.15 K (cal/mol K): 36.688
Atomization energy at 0 K (kcal/mol): -2106.54143791
Atomization energy at 298.15 K (kcal/mol): -2120.1803460251
Atomization enthalpy at 298.15 K (kcal/mol): -2132.628242058
Atomization free energy at 298.15 K (kcal/mol): -1958.0910062711