Molecule SMILES: OCC(C=O)N1CC1
Rotational constants A, B, C (GHz): 2.66412, 1.69665, 1.19182
Dipole moment mu (Debye): 3.9143
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1022.2807
Zero-point vibrational energy (Hartree): 0.140353
Internal energy at 0 K (Hartree): -400.963028
Internal energy at 298.15 K (Hartree): -400.954449
Enthalpy at 298.15 K (Hartree): -400.953505
Free energy at 298.15 K (Hartree): -400.996976
Heat capacity at 298.15 K (cal/mol K): 30.152
Atomization energy at 0 K (kcal/mol): -1577.3643532281
Atomization energy at 298.15 K (kcal/mol): -1587.0894877101
Atomization enthalpy at 298.15 K (kcal/mol): -1596.573031227
Atomization free energy at 298.15 K (kcal/mol): -1464.6605992831