Molecule SMILES: OC1C2NCC2(O)C1=O
Rotational constants A, B, C (GHz): 2.42045, 1.75087, 1.18004
Dipole moment mu (Debye): 1.3588
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1021.5881
Zero-point vibrational energy (Hartree): 0.123634
Internal energy at 0 K (Hartree): -474.982054
Internal energy at 298.15 K (Hartree): -474.973909
Enthalpy at 298.15 K (Hartree): -474.972965
Free energy at 298.15 K (Hartree): -475.01462
Heat capacity at 298.15 K (cal/mol K): 30.959
Atomization energy at 0 K (kcal/mol): -1549.1220556651
Atomization energy at 298.15 K (kcal/mol): -1558.2309763091
Atomization enthalpy at 298.15 K (kcal/mol): -1567.120896312
Atomization free energy at 298.15 K (kcal/mol): -1439.538903977