Molecule SMILES: CC1(C)C2OC(=O)C12N
Rotational constants A, B, C (GHz): 2.52722, 1.54278, 1.25033
Dipole moment mu (Debye): 3.4899
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1070.6177
Zero-point vibrational energy (Hartree): 0.146039
Internal energy at 0 K (Hartree): -439.083295
Internal energy at 298.15 K (Hartree): -439.074218
Enthalpy at 298.15 K (Hartree): -439.073274
Free energy at 298.15 K (Hartree): -439.116436
Heat capacity at 298.15 K (cal/mol K): 34.274
Atomization energy at 0 K (kcal/mol): -1748.9849271831
Atomization energy at 298.15 K (kcal/mol): -1759.286742436
Atomization enthalpy at 298.15 K (kcal/mol): -1769.3626544491
Atomization free energy at 298.15 K (kcal/mol): -1626.6476550701