Molecule SMILES: CC1(C)C(O)C1N1CC1
Rotational constants A, B, C (GHz): 2.36563, 1.25172, 1.08007
Dipole moment mu (Debye): 2.6878
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1272.8502
Zero-point vibrational energy (Hartree): 0.192169
Internal energy at 0 K (Hartree): -404.301161
Internal energy at 298.15 K (Hartree): -404.291214
Enthalpy at 298.15 K (Hartree): -404.29027
Free energy at 298.15 K (Hartree): -404.335802
Heat capacity at 298.15 K (cal/mol K): 37.415
Atomization energy at 0 K (kcal/mol): -2021.688415912
Atomization energy at 298.15 K (kcal/mol): -2034.9991368201
Atomization enthalpy at 298.15 K (kcal/mol): -2047.447032853
Atomization free energy at 298.15 K (kcal/mol): -1873.806507427