Molecule SMILES: OCC1NCC(=O)C1O
Rotational constants A, B, C (GHz): 2.46396, 1.35662, 1.0668
Dipole moment mu (Debye): 3.3137
Isotropic polarizability alpha (Bohr^3): 67.37
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1152.8777
Zero-point vibrational energy (Hartree): 0.148077
Internal energy at 0 K (Hartree): -476.226998
Internal energy at 298.15 K (Hartree): -476.218331
Enthalpy at 298.15 K (Hartree): -476.217386
Free energy at 298.15 K (Hartree): -476.260511
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1702.484000247
Atomization energy at 298.15 K (kcal/mol): -1713.042466681
Atomization enthalpy at 298.15 K (kcal/mol): -1723.117751185
Atomization free energy at 298.15 K (kcal/mol): -1580.12413781