Molecule SMILES: OCC1C2C3C2C(=O)N13
Rotational constants A, B, C (GHz): 2.74917, 1.69579, 1.28044
Dipole moment mu (Debye): 4.4021
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 980.1312
Zero-point vibrational energy (Hartree): 0.124567
Internal energy at 0 K (Hartree): -437.823943
Internal energy at 298.15 K (Hartree): -437.816466
Enthalpy at 298.15 K (Hartree): -437.815522
Free energy at 298.15 K (Hartree): -437.856261
Heat capacity at 298.15 K (cal/mol K): 28.533
Atomization energy at 0 K (kcal/mol): -1586.5818329291
Atomization energy at 298.15 K (kcal/mol): -1596.110557094
Atomization enthalpy at 298.15 K (kcal/mol): -1605.000477097
Atomization free energy at 298.15 K (kcal/mol): -1477.0990826811