Molecule SMILES: CC1N=COC(=O)C1C
Rotational constants A, B, C (GHz): 2.51315, 1.55221, 1.1913
Dipole moment mu (Debye): 2.3214
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1086.3796
Zero-point vibrational energy (Hartree): 0.147662
Internal energy at 0 K (Hartree): -439.139061
Internal energy at 298.15 K (Hartree): -439.130515
Enthalpy at 298.15 K (Hartree): -439.129571
Free energy at 298.15 K (Hartree): -439.17217
Heat capacity at 298.15 K (cal/mol K): 31.87
Atomization energy at 0 K (kcal/mol): -1783.9785940771
Atomization energy at 298.15 K (kcal/mol): -1794.613616609
Atomization enthalpy at 298.15 K (kcal/mol): -1804.689528622
Atomization free energy at 298.15 K (kcal/mol): -1661.621241676