Molecule SMILES: CC(C)C(C)C1CN1C
Rotational constants A, B, C (GHz): 2.55283, 1.05783, 0.84369
Dipole moment mu (Debye): 1.2002
Isotropic polarizability alpha (Bohr^3): 92.9
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1516.5697
Zero-point vibrational energy (Hartree): 0.238717
Internal energy at 0 K (Hartree): -369.588915
Internal energy at 298.15 K (Hartree): -369.577855
Enthalpy at 298.15 K (Hartree): -369.576911
Free energy at 298.15 K (Hartree): -369.624726
Heat capacity at 298.15 K (cal/mol K): 41.624
Atomization energy at 0 K (kcal/mol): -2338.247253633
Atomization energy at 298.15 K (kcal/mol): -2354.4143955091
Atomization enthalpy at 298.15 K (kcal/mol): -2369.234275562
Atomization free energy at 298.15 K (kcal/mol): -2164.6136308061