Molecule SMILES: C1CC1COC(=O)N
Rotational constants A, B, C (GHz): 6.001, 0.96088, 0.87743
Dipole moment mu (Debye): 2.5071
Isotropic polarizability alpha (Bohr^3): 65.46
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1303.162
Zero-point vibrational energy (Hartree): 0.142038
Internal energy at 0 K (Hartree): -401.031379
Internal energy at 298.15 K (Hartree): -401.022817
Enthalpy at 298.15 K (Hartree): -401.021872
Free energy at 298.15 K (Hartree): -401.065786
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1620.255220887
Atomization energy at 298.15 K (kcal/mol): -1629.991023022
Atomization enthalpy at 298.15 K (kcal/mol): -1639.47393903
Atomization free energy at 298.15 K (kcal/mol): -1507.839493573