Molecule SMILES: CC1CC1(O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.71949, 1.25789, 1.09331
Dipole moment mu (Debye): 2.2919
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1242.0882
Zero-point vibrational energy (Hartree): 0.19263
Internal energy at 0 K (Hartree): -404.311386
Internal energy at 298.15 K (Hartree): -404.301521
Enthalpy at 298.15 K (Hartree): -404.300577
Free energy at 298.15 K (Hartree): -404.345946
Heat capacity at 298.15 K (cal/mol K): 38.023
Atomization energy at 0 K (kcal/mol): -2028.1046954371
Atomization energy at 298.15 K (kcal/mol): -2041.466872083
Atomization enthalpy at 298.15 K (kcal/mol): -2053.914768116
Atomization free energy at 298.15 K (kcal/mol): -1880.1719587231