Molecule SMILES: C1CC1OCC(=O)N
Rotational constants A, B, C (GHz): 4.47347, 1.18295, 1.11464
Dipole moment mu (Debye): 3.0644
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1104.4139
Zero-point vibrational energy (Hartree): 0.141277
Internal energy at 0 K (Hartree): -401.004796
Internal energy at 298.15 K (Hartree): -400.996259
Enthalpy at 298.15 K (Hartree): -400.995315
Free energy at 298.15 K (Hartree): -401.039022
Heat capacity at 298.15 K (cal/mol K): 30.801
Atomization energy at 0 K (kcal/mol): -1603.57414914
Atomization energy at 298.15 K (kcal/mol): -1613.325639
Atomization enthalpy at 298.15 K (kcal/mol): -1622.809182517
Atomization free energy at 298.15 K (kcal/mol): -1491.044842697