Molecule SMILES: CC(C)C1C2C3CN2C13
Rotational constants A, B, C (GHz): 3.98922, 1.08316, 0.99172
Dipole moment mu (Debye): 1.7671
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1305.5719
Zero-point vibrational energy (Hartree): 0.194063
Internal energy at 0 K (Hartree): -367.117925
Internal energy at 298.15 K (Hartree): -367.109384
Enthalpy at 298.15 K (Hartree): -367.10844
Free energy at 298.15 K (Hartree): -367.151118
Heat capacity at 298.15 K (cal/mol K): 33.39
Atomization energy at 0 K (kcal/mol): -2043.3820295511
Atomization energy at 298.15 K (kcal/mol): -2057.5756556221
Atomization enthalpy at 298.15 K (kcal/mol): -2070.023551655
Atomization free energy at 298.15 K (kcal/mol): -1894.8475117061