Molecule SMILES: CNC1C(=O)OC1(C)C
Rotational constants A, B, C (GHz): 2.09113, 1.41363, 1.05908
Dipole moment mu (Debye): 3.4597
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1244.9217
Zero-point vibrational energy (Hartree): 0.169068
Internal energy at 0 K (Hartree): -440.31222
Internal energy at 298.15 K (Hartree): -440.30225
Enthalpy at 298.15 K (Hartree): -440.301306
Free energy at 298.15 K (Hartree): -440.347178
Heat capacity at 298.15 K (cal/mol K): 36.121
Atomization energy at 0 K (kcal/mol): -1892.2948050941
Atomization energy at 298.15 K (kcal/mol): -1903.813360298
Atomization enthalpy at 298.15 K (kcal/mol): -1915.075264321
Atomization free energy at 298.15 K (kcal/mol): -1757.726755062