Molecule SMILES: OC1CC2CC(=O)NC12
Rotational constants A, B, C (GHz): 3.00712, 1.37948, 1.12969
Dipole moment mu (Debye): 2.7736
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1096.1098
Zero-point vibrational energy (Hartree): 0.149857
Internal energy at 0 K (Hartree): -439.122543
Internal energy at 298.15 K (Hartree): -439.114854
Enthalpy at 298.15 K (Hartree): -439.11391
Free energy at 298.15 K (Hartree): -439.154959
Heat capacity at 298.15 K (cal/mol K): 30.232
Atomization energy at 0 K (kcal/mol): -1773.6134004151
Atomization energy at 298.15 K (kcal/mol): -1784.7861981601
Atomization enthalpy at 298.15 K (kcal/mol): -1794.862110173
Atomization free energy at 298.15 K (kcal/mol): -1650.821184277