Molecule SMILES: OCCC1CNC(=O)N1
Rotational constants A, B, C (GHz): 3.2401, 0.8928, 0.78446
Dipole moment mu (Debye): 3.7904
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1467.437
Zero-point vibrational energy (Hartree): 0.161043
Internal energy at 0 K (Hartree): -456.388108
Internal energy at 298.15 K (Hartree): -456.379018
Enthalpy at 298.15 K (Hartree): -456.378074
Free energy at 298.15 K (Hartree): -456.422611
Heat capacity at 298.15 K (cal/mol K): 33.249
Atomization energy at 0 K (kcal/mol): -1791.3110367421
Atomization energy at 298.15 K (kcal/mol): -1802.492619613
Atomization enthalpy at 298.15 K (kcal/mol): -1813.1615276311
Atomization free energy at 298.15 K (kcal/mol): -1662.834844082