Molecule SMILES: NC(=O)C1(O)C2CC1C2
Rotational constants A, B, C (GHz): 2.90503, 1.56049, 1.22541
Dipole moment mu (Debye): 2.457
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1041.7434
Zero-point vibrational energy (Hartree): 0.148193
Internal energy at 0 K (Hartree): -439.061813
Internal energy at 298.15 K (Hartree): -439.05363
Enthalpy at 298.15 K (Hartree): -439.052686
Free energy at 298.15 K (Hartree): -439.094528
Heat capacity at 298.15 K (cal/mol K): 32.313
Atomization energy at 0 K (kcal/mol): -1735.504778845
Atomization energy at 298.15 K (kcal/mol): -1746.367587144
Atomization enthalpy at 298.15 K (kcal/mol): -1756.443499157
Atomization free energy at 298.15 K (kcal/mol): -1612.900187898