Molecule SMILES: OCC(O)C1CN1
Rotational constants A, B, C (GHz): 6.31421, 1.5982, 1.46349
Dipole moment mu (Debye): 2.5245
Isotropic polarizability alpha (Bohr^3): 56.7
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 848.1959
Zero-point vibrational energy (Hartree): 0.137029
Internal energy at 0 K (Hartree): -362.873906
Internal energy at 298.15 K (Hartree): -362.866319
Enthalpy at 298.15 K (Hartree): -362.865375
Free energy at 298.15 K (Hartree): -362.905573
Heat capacity at 298.15 K (cal/mol K): 27.529
Atomization energy at 0 K (kcal/mol): -1425.287547078
Atomization energy at 298.15 K (kcal/mol): -1434.745990235
Atomization enthalpy at 298.15 K (kcal/mol): -1443.637165256
Atomization free energy at 298.15 K (kcal/mol): -1320.279563509