Molecule SMILES: CCC1(OC1C)C1CN1
Rotational constants A, B, C (GHz): 2.14872, 1.39708, 0.9997
Dipole moment mu (Debye): 2.2583
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1295.7176
Zero-point vibrational energy (Hartree): 0.19302
Internal energy at 0 K (Hartree): -404.312457
Internal energy at 298.15 K (Hartree): -404.302527
Enthalpy at 298.15 K (Hartree): -404.301583
Free energy at 298.15 K (Hartree): -404.347477
Heat capacity at 298.15 K (cal/mol K): 36.694
Atomization energy at 0 K (kcal/mol): -2028.7767575761
Atomization energy at 298.15 K (kcal/mol): -2042.098146137
Atomization enthalpy at 298.15 K (kcal/mol): -2054.54604217
Atomization free energy at 298.15 K (kcal/mol): -1881.1326750021