Molecule SMILES: OC12CC1CC(=O)NC2
Rotational constants A, B, C (GHz): 3.1592, 1.32782, 1.11438
Dipole moment mu (Debye): 2.3877
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1107.5407
Zero-point vibrational energy (Hartree): 0.149047
Internal energy at 0 K (Hartree): -439.110782
Internal energy at 298.15 K (Hartree): -439.102792
Enthalpy at 298.15 K (Hartree): -439.101848
Free energy at 298.15 K (Hartree): -439.143162
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1766.233267066
Atomization energy at 298.15 K (kcal/mol): -1777.2171846021
Atomization enthalpy at 298.15 K (kcal/mol): -1787.293096615
Atomization free energy at 298.15 K (kcal/mol): -1643.418460604