Molecule SMILES: CC1C2C(C)OC(=O)N12
Rotational constants A, B, C (GHz): 2.28187, 1.75621, 1.37301
Dipole moment mu (Debye): 5.0949
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1019.8248
Zero-point vibrational energy (Hartree): 0.147976
Internal energy at 0 K (Hartree): -439.111131
Internal energy at 298.15 K (Hartree): -439.102934
Enthalpy at 298.15 K (Hartree): -439.10199
Free energy at 298.15 K (Hartree): -439.143695
Heat capacity at 298.15 K (cal/mol K): 31.077
Atomization energy at 0 K (kcal/mol): -1766.4522677071
Atomization energy at 298.15 K (kcal/mol): -1777.3062908801
Atomization enthalpy at 298.15 K (kcal/mol): -1787.382202893
Atomization free energy at 298.15 K (kcal/mol): -1643.752922901