Molecule SMILES: CCC(C)(C)C1CN1C
Rotational constants A, B, C (GHz): 2.84761, 1.01118, 0.93839
Dipole moment mu (Debye): 1.2243
Isotropic polarizability alpha (Bohr^3): 93.03
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1458.5304
Zero-point vibrational energy (Hartree): 0.23847
Internal energy at 0 K (Hartree): -369.582401
Internal energy at 298.15 K (Hartree): -369.571244
Enthalpy at 298.15 K (Hartree): -369.5703
Free energy at 298.15 K (Hartree): -369.618408
Heat capacity at 298.15 K (cal/mol K): 42.103
Atomization energy at 0 K (kcal/mol): -2334.1596600071
Atomization energy at 298.15 K (kcal/mol): -2350.2659335101
Atomization enthalpy at 298.15 K (kcal/mol): -2365.085813563
Atomization free energy at 298.15 K (kcal/mol): -2160.6490289441