Molecule SMILES: OC1CC(=O)NC2CC12
Rotational constants A, B, C (GHz): 2.49718, 1.56725, 1.07193
Dipole moment mu (Debye): 2.6508
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1109.6999
Zero-point vibrational energy (Hartree): 0.149432
Internal energy at 0 K (Hartree): -439.111353
Internal energy at 298.15 K (Hartree): -439.103357
Enthalpy at 298.15 K (Hartree): -439.102413
Free energy at 298.15 K (Hartree): -439.143837
Heat capacity at 298.15 K (cal/mol K): 31.325
Atomization energy at 0 K (kcal/mol): -1766.5915747051
Atomization energy at 298.15 K (kcal/mol): -1777.5717271871
Atomization enthalpy at 298.15 K (kcal/mol): -1787.6476392
Atomization free energy at 298.15 K (kcal/mol): -1643.842029179