Molecule SMILES: CC1(C(N1C)(C)C)C
Rotational constants A, B, C (GHz): 2.17637, 1.97007, 1.59187
Dipole moment mu (Debye): 1.1175
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1026.3396
Zero-point vibrational energy (Hartree): 0.208207
Internal energy at 0 K (Hartree): -330.312286
Internal energy at 298.15 K (Hartree): -330.301751
Enthalpy at 298.15 K (Hartree): -330.300807
Free energy at 298.15 K (Hartree): -330.346524
Heat capacity at 298.15 K (cal/mol K): 38.94
Atomization energy at 0 K (kcal/mol): -2068.850737334
Atomization energy at 298.15 K (kcal/mol): -2082.6810356941
Atomization enthalpy at 298.15 K (kcal/mol): -2095.722555241
Atomization free energy at 298.15 K (kcal/mol): -1916.728123027