Molecule SMILES: CC(C)C1=NCC(=O)O1
Rotational constants A, B, C (GHz): 3.63317, 1.08646, 0.89757
Dipole moment mu (Debye): 2.3391
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1309.6768
Zero-point vibrational energy (Hartree): 0.146866
Internal energy at 0 K (Hartree): -439.15301
Internal energy at 298.15 K (Hartree): -439.144161
Enthalpy at 298.15 K (Hartree): -439.143216
Free energy at 298.15 K (Hartree): -439.187
Heat capacity at 298.15 K (cal/mol K): 32.28
Atomization energy at 0 K (kcal/mol): -1792.7317171181
Atomization energy at 298.15 K (kcal/mol): -1803.1766044231
Atomization enthalpy at 298.15 K (kcal/mol): -1813.251888927
Atomization free energy at 298.15 K (kcal/mol): -1670.9272001461