Molecule SMILES: NC(=O)C1(O)C2CCC12
Rotational constants A, B, C (GHz): 2.66137, 1.59549, 1.18794
Dipole moment mu (Debye): 2.5807
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1064.9204
Zero-point vibrational energy (Hartree): 0.14785
Internal energy at 0 K (Hartree): -439.083562
Internal energy at 298.15 K (Hartree): -439.075196
Enthalpy at 298.15 K (Hartree): -439.074252
Free energy at 298.15 K (Hartree): -439.116233
Heat capacity at 298.15 K (cal/mol K): 32.993
Atomization energy at 0 K (kcal/mol): -1749.152472086
Atomization energy at 298.15 K (kcal/mol): -1759.900446238
Atomization enthalpy at 298.15 K (kcal/mol): -1769.976358251
Atomization free energy at 298.15 K (kcal/mol): -1626.520270743