Molecule SMILES: C1CN(C(=O)N1)CCO
Rotational constants A, B, C (GHz): 2.62259, 1.27579, 0.97759
Dipole moment mu (Debye): 2.8523
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1237.6532
Zero-point vibrational energy (Hartree): 0.161255
Internal energy at 0 K (Hartree): -456.387371
Internal energy at 298.15 K (Hartree): -456.378303
Enthalpy at 298.15 K (Hartree): -456.377359
Free energy at 298.15 K (Hartree): -456.422148
Heat capacity at 298.15 K (cal/mol K): 32.663
Atomization energy at 0 K (kcal/mol): -1790.848562609
Atomization energy at 298.15 K (kcal/mol): -1802.0439506781
Atomization enthalpy at 298.15 K (kcal/mol): -1812.712858696
Atomization free energy at 298.15 K (kcal/mol): -1662.544307415