Molecule SMILES: CCC1(C)OC1C1CN1
Rotational constants A, B, C (GHz): 2.80496, 1.15508, 0.94983
Dipole moment mu (Debye): 1.8989
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1344.8505
Zero-point vibrational energy (Hartree): 0.193099
Internal energy at 0 K (Hartree): -404.312296
Internal energy at 298.15 K (Hartree): -404.302429
Enthalpy at 298.15 K (Hartree): -404.301485
Free energy at 298.15 K (Hartree): -404.347251
Heat capacity at 298.15 K (cal/mol K): 36.538
Atomization energy at 0 K (kcal/mol): -2028.6757286271
Atomization energy at 298.15 K (kcal/mol): -2042.0366502551
Atomization enthalpy at 298.15 K (kcal/mol): -2054.484546288
Atomization free energy at 298.15 K (kcal/mol): -1880.9908579681