Molecule SMILES: OCC(O)CC1CN1
Rotational constants A, B, C (GHz): 3.08033, 1.39537, 1.03612
Dipole moment mu (Debye): 1.5086
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1139.613
Zero-point vibrational energy (Hartree): 0.165329
Internal energy at 0 K (Hartree): -402.157192
Internal energy at 298.15 K (Hartree): -402.148288
Enthalpy at 298.15 K (Hartree): -402.147344
Free energy at 298.15 K (Hartree): -402.190713
Heat capacity at 298.15 K (cal/mol K): 32.72
Atomization energy at 0 K (kcal/mol): -1698.8613907901
Atomization energy at 298.15 K (kcal/mol): -1710.159690335
Atomization enthalpy at 298.15 K (kcal/mol): -1720.829225862
Atomization free energy at 298.15 K (kcal/mol): -1572.51872873