Molecule SMILES: CC(C)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.63414, 1.61401, 1.40254
Dipole moment mu (Debye): 2.0136
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 996.8438
Zero-point vibrational energy (Hartree): 0.18907
Internal energy at 0 K (Hartree): -329.055911
Internal energy at 298.15 K (Hartree): -329.047734
Enthalpy at 298.15 K (Hartree): -329.04679
Free energy at 298.15 K (Hartree): -329.088509
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1908.315737373
Atomization energy at 298.15 K (kcal/mol): -1921.8485964671
Atomization enthalpy at 298.15 K (kcal/mol): -1933.704124004
Atomization free energy at 298.15 K (kcal/mol): -1768.5349700781