Molecule SMILES: CC(C)C1CN1C
Rotational constants A, B, C (GHz): 4.04273, 1.92715, 1.51012
Dipole moment mu (Debye): 1.2522
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 900.0564
Zero-point vibrational energy (Hartree): 0.182019
Internal energy at 0 K (Hartree): -291.015785
Internal energy at 298.15 K (Hartree): -291.007291
Enthalpy at 298.15 K (Hartree): -291.006347
Free energy at 298.15 K (Hartree): -291.048101
Heat capacity at 298.15 K (cal/mol K): 31.368
Atomization energy at 0 K (kcal/mol): -1786.984362187
Atomization energy at 298.15 K (kcal/mol): -1799.4291206751
Atomization enthalpy at 298.15 K (kcal/mol): -1810.692279716
Atomization free energy at 298.15 K (kcal/mol): -1656.153755759