Molecule SMILES: CC1(CC1)OCC(=O)N
Rotational constants A, B, C (GHz): 3.51882, 0.84723, 0.79143
Dipole moment mu (Debye): 3.536
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1514.9474
Zero-point vibrational energy (Hartree): 0.168556
Internal energy at 0 K (Hartree): -440.301337
Internal energy at 298.15 K (Hartree): -440.291187
Enthalpy at 298.15 K (Hartree): -440.290243
Free energy at 298.15 K (Hartree): -440.337662
Heat capacity at 298.15 K (cal/mol K): 36.92
Atomization energy at 0 K (kcal/mol): -1885.4656246471
Atomization energy at 298.15 K (kcal/mol): -1896.871228231
Atomization enthalpy at 298.15 K (kcal/mol): -1908.133132254
Atomization free energy at 298.15 K (kcal/mol): -1751.7553794181