Molecule SMILES: OC12CC(C1)CNC2=O
Rotational constants A, B, C (GHz): 2.46859, 1.98238, 1.33681
Dipole moment mu (Debye): 4.1131
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 969.1132
Zero-point vibrational energy (Hartree): 0.150631
Internal energy at 0 K (Hartree): -439.125944
Internal energy at 298.15 K (Hartree): -439.118687
Enthalpy at 298.15 K (Hartree): -439.117743
Free energy at 298.15 K (Hartree): -439.157233
Heat capacity at 298.15 K (cal/mol K): 29.801
Atomization energy at 0 K (kcal/mol): -1775.7475585241
Atomization energy at 298.15 K (kcal/mol): -1787.191440157
Atomization enthalpy at 298.15 K (kcal/mol): -1797.26735217
Atomization free energy at 298.15 K (kcal/mol): -1652.2481397431