Molecule SMILES: OCC1C2CNC(=O)N12
Rotational constants A, B, C (GHz): 2.43267, 1.7376, 1.31299
Dipole moment mu (Debye): 5.1631
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 996.7235
Zero-point vibrational energy (Hartree): 0.138273
Internal energy at 0 K (Hartree): -455.152739
Internal energy at 298.15 K (Hartree): -455.144944
Enthalpy at 298.15 K (Hartree): -455.143999
Free energy at 298.15 K (Hartree): -455.185141
Heat capacity at 298.15 K (cal/mol K): 29.645
Atomization energy at 0 K (kcal/mol): -1643.9574908351
Atomization energy at 298.15 K (kcal/mol): -1654.174592373
Atomization enthalpy at 298.15 K (kcal/mol): -1663.656880872
Atomization free energy at 298.15 K (kcal/mol): -1527.533863538