Molecule SMILES: OCC1CNC(=O)CO1
Rotational constants A, B, C (GHz): 4.07242, 1.00223, 0.83626
Dipole moment mu (Debye): 2.5456
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1328.4635
Zero-point vibrational energy (Hartree): 0.149003
Internal energy at 0 K (Hartree): -476.250758
Internal energy at 298.15 K (Hartree): -476.242192
Enthalpy at 298.15 K (Hartree): -476.241248
Free energy at 298.15 K (Hartree): -476.284307
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1717.3936140871
Atomization energy at 298.15 K (kcal/mol): -1728.0154589301
Atomization enthalpy at 298.15 K (kcal/mol): -1738.091370943
Atomization free energy at 298.15 K (kcal/mol): -1595.0563419741