Molecule SMILES: CC1CC(=O)NCCO1
Rotational constants A, B, C (GHz): 2.22068, 1.52794, 0.97327
Dipole moment mu (Debye): 2.98
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1227.4072
Zero-point vibrational energy (Hartree): 0.17222
Internal energy at 0 K (Hartree): -440.327577
Internal energy at 298.15 K (Hartree): -440.318827
Enthalpy at 298.15 K (Hartree): -440.317882
Free energy at 298.15 K (Hartree): -440.361038
Heat capacity at 298.15 K (cal/mol K): 33.346
Atomization energy at 0 K (kcal/mol): -1901.9314608071
Atomization energy at 298.15 K (kcal/mol): -1914.215576991
Atomization enthalpy at 298.15 K (kcal/mol): -1925.476853505
Atomization free energy at 298.15 K (kcal/mol): -1766.4240298021