Molecule SMILES: OC1CC2NC(=O)CC12
Rotational constants A, B, C (GHz): 2.8578, 1.44939, 1.27483
Dipole moment mu (Debye): 3.86
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1041.4813
Zero-point vibrational energy (Hartree): 0.149644
Internal energy at 0 K (Hartree): -439.119757
Internal energy at 298.15 K (Hartree): -439.111994
Enthalpy at 298.15 K (Hartree): -439.11105
Free energy at 298.15 K (Hartree): -439.152435
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1771.865160341
Atomization energy at 298.15 K (kcal/mol): -1782.99152242
Atomization enthalpy at 298.15 K (kcal/mol): -1793.067434433
Atomization free energy at 298.15 K (kcal/mol): -1649.237351561