Molecule SMILES: CC12C3CN1C(=O)OC23
Rotational constants A, B, C (GHz): 2.99211, 1.61983, 1.57131
Dipole moment mu (Debye): 4.9643
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 926.4087
Zero-point vibrational energy (Hartree): 0.125272
Internal energy at 0 K (Hartree): -437.874515
Internal energy at 298.15 K (Hartree): -437.867495
Enthalpy at 298.15 K (Hartree): -437.866551
Free energy at 298.15 K (Hartree): -437.905824
Heat capacity at 298.15 K (cal/mol K): 27.51
Atomization energy at 0 K (kcal/mol): -1618.316218077
Atomization energy at 298.15 K (kcal/mol): -1628.1317138551
Atomization enthalpy at 298.15 K (kcal/mol): -1637.0216338581
Atomization free energy at 298.15 K (kcal/mol): -1508.200311248