Molecule SMILES: CC1(C)C2C1C1(C)CN21
Rotational constants A, B, C (GHz): 3.15786, 1.29311, 1.16793
Dipole moment mu (Debye): 1.6429
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1195.1442
Zero-point vibrational energy (Hartree): 0.192692
Internal energy at 0 K (Hartree): -367.127015
Internal energy at 298.15 K (Hartree): -367.117888
Enthalpy at 298.15 K (Hartree): -367.116944
Free energy at 298.15 K (Hartree): -367.160079
Heat capacity at 298.15 K (cal/mol K): 36.223
Atomization energy at 0 K (kcal/mol): -2049.086086361
Atomization energy at 298.15 K (kcal/mol): -2062.9119921581
Atomization enthalpy at 298.15 K (kcal/mol): -2075.359888191
Atomization free energy at 298.15 K (kcal/mol): -1900.4706198551