Molecule SMILES: CC1C(CO)N1CCO
Rotational constants A, B, C (GHz): 2.09162, 1.05506, 0.82269
Dipole moment mu (Debye): 2.5648
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1486.014
Zero-point vibrational energy (Hartree): 0.192716
Internal energy at 0 K (Hartree): -441.439353
Internal energy at 298.15 K (Hartree): -441.428857
Enthalpy at 298.15 K (Hartree): -441.427913
Free energy at 298.15 K (Hartree): -441.475408
Heat capacity at 298.15 K (cal/mol K): 38.067
Atomization energy at 0 K (kcal/mol): -1971.729286877
Atomization energy at 298.15 K (kcal/mol): -1984.694877835
Atomization enthalpy at 298.15 K (kcal/mol): -1997.142773868
Atomization free energy at 298.15 K (kcal/mol): -1824.4786524461