Molecule SMILES: OCC1CC(=O)N2CC12
Rotational constants A, B, C (GHz): 3.10429, 1.20544, 0.95725
Dipole moment mu (Debye): 5.037
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1214.8585
Zero-point vibrational energy (Hartree): 0.148041
Internal energy at 0 K (Hartree): -439.084415
Internal energy at 298.15 K (Hartree): -439.076087
Enthalpy at 298.15 K (Hartree): -439.075143
Free energy at 298.15 K (Hartree): -439.117863
Heat capacity at 298.15 K (cal/mol K): 31.151
Atomization energy at 0 K (kcal/mol): -1749.6877372631
Atomization energy at 298.15 K (kcal/mol): -1760.459556757
Atomization enthalpy at 298.15 K (kcal/mol): -1770.53546877
Atomization free energy at 298.15 K (kcal/mol): -1627.543110413