Molecule SMILES: CC1(C)C2NC(=O)C12O
Rotational constants A, B, C (GHz): 2.49878, 1.53001, 1.27284
Dipole moment mu (Debye): 3.1822
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1065.4195
Zero-point vibrational energy (Hartree): 0.145709
Internal energy at 0 K (Hartree): -439.077735
Internal energy at 298.15 K (Hartree): -439.068663
Enthalpy at 298.15 K (Hartree): -439.067719
Free energy at 298.15 K (Hartree): -439.110824
Heat capacity at 298.15 K (cal/mol K): 34.448
Atomization energy at 0 K (kcal/mol): -1745.4959771431
Atomization energy at 298.15 K (kcal/mol): -1755.8009299411
Atomization enthalpy at 298.15 K (kcal/mol): -1765.8768419541
Atomization free energy at 298.15 K (kcal/mol): -1623.126074562