Molecule SMILES: CC(C)C12CN(C1)C2C
Rotational constants A, B, C (GHz): 2.44765, 1.29989, 1.12039
Dipole moment mu (Debye): 1.9331
Isotropic polarizability alpha (Bohr^3): 88.93
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1270.322
Zero-point vibrational energy (Hartree): 0.217022
Internal energy at 0 K (Hartree): -368.346433
Internal energy at 298.15 K (Hartree): -368.336751
Enthalpy at 298.15 K (Hartree): -368.335806
Free energy at 298.15 K (Hartree): -368.380786
Heat capacity at 298.15 K (cal/mol K): 37.34
Atomization energy at 0 K (kcal/mol): -2186.430236209
Atomization energy at 298.15 K (kcal/mol): -2201.6849799991
Atomization enthalpy at 298.15 K (kcal/mol): -2215.318240533
Atomization free energy at 298.15 K (kcal/mol): -2025.2526670321