Molecule SMILES: CC1C2(C)OC(=O)C12N
Rotational constants A, B, C (GHz): 1.88914, 1.56854, 1.5025
Dipole moment mu (Debye): 3.4926
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1072.062
Zero-point vibrational energy (Hartree): 0.146182
Internal energy at 0 K (Hartree): -439.091185
Internal energy at 298.15 K (Hartree): -439.081968
Enthalpy at 298.15 K (Hartree): -439.081024
Free energy at 298.15 K (Hartree): -439.124639
Heat capacity at 298.15 K (cal/mol K): 34.271
Atomization energy at 0 K (kcal/mol): -1753.9359731931
Atomization energy at 298.15 K (kcal/mol): -1764.1499371861
Atomization enthalpy at 298.15 K (kcal/mol): -1774.2258491991
Atomization free energy at 298.15 K (kcal/mol): -1631.795111397